HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.8.0
  1. Home
  2. /Compound

(3S)-5-[[(1R,2R,6R)-6-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

HCID 11005657
New noteNew reactionRequest quotes
Print preview
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
92279-92-0
Standard SMILES
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1[C@H](O)C(COC(=O)C[C@@](C)(O)CC(=O)O)=CC2=O
InChIKey
QWFKAUWCRFDRMZ-BQWWCXRDSA-N
Molecular formula
C28H40O8
Average molar mass
504.6 g/mol
Monoisotopic mass
504.27231823

Names & identifiers

Preferred name
(3S)-5-[[(1R,2R,6R)-6-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
IUPAC
(3S)-5-[[(1R,2R,6R)-6-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

Names & synonyms

SCHEMBL21707921DTXSID00109834392279-92-0Pentanedioic acid, 3-hydroxy-3-methyl-, 1-[[(1R,2R,6R)-6-[[(1S,4aS,8aS)-decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl] ester, (3S)-

Database identifiers

CAS
92279-92-0
PubChem CID
11005657
DTXSID
DTXSID001098343
Nikkaji
J163.749E

Properties

Computed structural properties

XLogP
2.3
Topological polar surface area
134 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
8
Rotatable bonds
9
Heavy atoms
36
Formal charge
0
Complexity
998

Related reactions

0 records
New reaction record

No reaction records under the current filter.

Compound notes

Loading…

On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes
More actions
New noteNew reactionRequest quotes