Johnstonol

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Basic information

CAS: 35671-09-1
Standard SMILES: CC1(Cl)CC2OC3(Br)C(O)C4OC4(C)C2(CC1Br)C3(C)C
InChIKey: GQTRVJJQEJXMFF-UHFFFAOYSA-N
Molecular formula: C15H21Br2ClO3
Average molar mass: 444.6 g/mol
Monoisotopic mass: 441.9546

Overview

Johnstonol has been reported in Laurencia okamurae with data available.

Names & identifiers

Preferred name: Johnstonol
IUPAC: 3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol

Names & synonyms

Johnstonol3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol35671-09-16H-3,8a-Methanooxireno(d)(1)benzoxepin-2-ol, 3,7-dibromo-6-chlorooctahydro-6,8b,9,9-tetramethyl-, (1aR-(1aalpha,2alpha,3beta,4abeta,6beta,7alpha,8aalpha,8balpha))-(1R,3S,4S,8S,9R,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo(6.4.1.01,6.010,12)tridecan-9-ol(1R,3S,4S,8S,9R,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol(9R,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo(6.4.1.01,6.010,12)tridecan-9-ol(9R,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo(6.4.1.01,6.010,12)tridecan-9-olRefChem:150562DTXSID509570553,7-dibromo-6-chloro-6,8b,9,9-tetramethyloctahydro-4aH-3,8a-methanooxireno[d][1]benzoxepin-2-ol

Database identifiers

CAS: 35671-09-1
PubChem CID: 182248
DTXSID: DTXSID50957055
ChEMBL: CHEMBL518840

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 42 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 21
Formal charge: 0
Complexity: 531

Related reactions

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Compound notes

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