Hispanolone

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Basic information

CAS: 18676-07-8
Standard SMILES: C[C@@H]1C(=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCc1ccoc1
InChIKey: UVKYPKNCQJIGKV-PEFDPPPMSA-N
Molecular formula: C20H30O3
Average molar mass: 318.4 g/mol
Monoisotopic mass: 318.21949481

Overview

HISPANOLONE has been reported in Leonurus japonicus, Leonurus, and Galeopsis angustifolia with data available.

Names & identifiers

Preferred name: Hispanolone
IUPAC: (3S,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-one
English name: Hispanolone
Molecular formula: C20H30O3
Molecular weight: 318.45

Names & synonyms

HISPANOLONE18676-07-8DTXSID00420022RefChem:922983DTXCID30370869NSC332876(3S,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-oneorb1989955CHEMBL2000054SCHEMBL13446725AKOS040740267NSC-332876

Show more names

LC-5505(3S)-4-[2-(3-Furyl)ethyl]-3,4,4a,5,6,7,8,8aβ-octahydro-4β-hydroxy-3β,4aα,8,8-tetramethylnaphthalen-2(1H)-one

AO-222/41148924T131449(3S,4aS,8aS)-4-[2-(3-furyl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-one(3S,4R,4aS,8aS)-4-[2-(Furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyloctahydronaphthalen-2(1H)-one

Database identifiers

CAS: 18676-07-8
PubChem CID: 5458747
DTXSID: DTXSID00420022
ChEMBL: CHEMBL2000054
Nikkaji: J16.132B

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 50.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 23
Formal charge: 0
Complexity: 472

Physicochemical properties

Melting point: 133 · 133-135 °C(Solvent: Acetone; Water)
Boiling point: 417.195 · 417.195±25.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.046 · 1.046±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 14.158 · 14.158±0.70(predicted)

Chemistry & industry

Upstream & downstream products

Upstream raw materials

1(4H)-Naphthalenone,4a,5,6,7,8,8a-hexahydro-2,5,5,8a-tetramethyl-, (4aS,8aS)-1(2H)-Naphthalenone, octahydro-5,5,8a-trimethyl-, (4aS,8aS)-

Related reactions

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Compound notes

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