[(3aR,7S,8R,9R,10R,10aS)-8-acetyloxy-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,8,10-tetramethyl-3-oxo-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-9-yl] (2E,4E,6E)-deca-2,4,6-trienoate

C31H42O8 — CID 166946279

IUPAC[(3aR,7S,8R,9R,10R,10aS)-8-acetyloxy-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,8,10-tetramethyl-3-oxo-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-9-yl] (2E,4E,6E)-deca-2,4,6-trienoate
SMILESCCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)C(C=C(CO)C[C@]3(O)C(=O)C(C)=CC23)[C@H](C)[C@@]1(C)OC(C)=O
InChIInChI=1S/C31H42O8/c1-7-8-9-10-11-12-13-14-26(34)38-28-21(4)31(37)24(20(3)29(28,6)39-22(5)33)16-23(18-32)17-30(36)25(31)15-19(2)27(30)35/h9-16,20-21,24-25,28,32,36-37H,7-8,17-18H2,1-6H3/b10-9+,12-11+,14-13+/t20-,21+,24?,25?,28+,29+,30+,31+/m0/s1
InChIKeyAWBMRFMRPLXBLE-ZFZSOUPOSA-N
MW542.67 g/mol
LogP3.52
Rot. Bonds8

About [(3aR,7S,8R,9R,10R,10aS)-8-acetyloxy-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,8,10-tetramethyl-3-oxo-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-9-yl] (2E,4E,6E)-deca-2,4,6-trienoate

[(3aR,7S,8R,9R,10R,10aS)-8-acetyloxy-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,8,10-tetramethyl-3-oxo-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-9-yl] (2E,4E,6E)-deca-2,4,6-trienoate (PubChem CID 166946279) has the molecular formula C31H42O8 and a molecular weight of 542.67 g/mol. Its IUPAC name is [(3aR,7S,8R,9R,10R,10aS)-8-acetyloxy-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,8,10-tetramethyl-3-oxo-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-9-yl] (2E,4E,6E)-deca-2,4,6-trienoate.

Molecular Properties

Compound Name[(3aR,7S,8R,9R,10R,10aS)-8-acetyloxy-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,8,10-tetramethyl-3-oxo-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-9-yl] (2E,4E,6E)-deca-2,4,6-trienoate
PubChem CID166946279
Molecular FormulaC31H42O8
Molecular Weight542.67 g/mol
Exact Mass542.29
IUPAC Name[(3aR,7S,8R,9R,10R,10aS)-8-acetyloxy-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,8,10-tetramethyl-3-oxo-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-9-yl] (2E,4E,6E)-deca-2,4,6-trienoate
SMILESCCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)C(C=C(CO)C[C@]3(O)C(=O)C(C)=CC23)[C@H](C)[C@@]1(C)OC(C)=O
InChIInChI=1S/C31H42O8/c1-7-8-9-10-11-12-13-14-26(34)38-28-21(4)31(37)24(20(3)29(28,6)39-22(5)33)16-23(18-32)17-30(36)25(31)15-19(2)27(30)35/h9-16,20-21,24-25,28,32,36-37H,7-8,17-18H2,1-6H3/b10-9+,12-11+,14-13+/t20-,21+,24?,25?,28+,29+,30+,31+/m0/s1
InChIKeyAWBMRFMRPLXBLE-ZFZSOUPOSA-N
XLogP3.52
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3aR,7S,8R,9R,10R,10aS)-8-acetyloxy-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,8,10-tetramethyl-3-oxo-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-9-yl] (2E,4E,6E)-deca-2,4,6-trienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,7S,8R,9R,10R,10aS)-8-acetyloxy-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,8,10-tetramethyl-3-oxo-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-9-yl] (2E,4E,6E)-deca-2,4,6-trienoate?
The IUPAC name of [(3aR,7S,8R,9R,10R,10aS)-8-acetyloxy-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,8,10-tetramethyl-3-oxo-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-9-yl] (2E,4E,6E)-deca-2,4,6-trienoate (CID 166946279) is [(3aR,7S,8R,9R,10R,10aS)-8-acetyloxy-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,8,10-tetramethyl-3-oxo-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-9-yl] (2E,4E,6E)-deca-2,4,6-trienoate.
What is the SMILES notation for [(3aR,7S,8R,9R,10R,10aS)-8-acetyloxy-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,8,10-tetramethyl-3-oxo-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-9-yl] (2E,4E,6E)-deca-2,4,6-trienoate?
The canonical SMILES for [(3aR,7S,8R,9R,10R,10aS)-8-acetyloxy-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,8,10-tetramethyl-3-oxo-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-9-yl] (2E,4E,6E)-deca-2,4,6-trienoate is CCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)C(C=C(CO)C[C@]3(O)C(=O)C(C)=CC23)[C@H](C)[C@@]1(C)OC(C)=O.
What is the InChIKey of [(3aR,7S,8R,9R,10R,10aS)-8-acetyloxy-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,8,10-tetramethyl-3-oxo-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-9-yl] (2E,4E,6E)-deca-2,4,6-trienoate?
The InChIKey is AWBMRFMRPLXBLE-ZFZSOUPOSA-N. The full InChI is InChI=1S/C31H42O8/c1-7-8-9-10-11-12-13-14-26(34)38-28-21(4)31(37)24(20(3)29(28,6)39-22(5)33)16-23(18-32)17-30(36)25(31)15-19(2)27(30)35/h9-16,20-21,24-25,28,32,36-37H,7-8,17-18H2,1-6H3/b10-9+,12-11+,14-13+/t20-,21+,24?,25?,28+,29+,30+,31+/m0/s1.
What are the key properties of [(3aR,7S,8R,9R,10R,10aS)-8-acetyloxy-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,8,10-tetramethyl-3-oxo-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-9-yl] (2E,4E,6E)-deca-2,4,6-trienoate?
[(3aR,7S,8R,9R,10R,10aS)-8-acetyloxy-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,8,10-tetramethyl-3-oxo-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-9-yl] (2E,4E,6E)-deca-2,4,6-trienoate has a molecular weight of 542.67 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7S,8R,9R,10R,10aS)-8-acetyloxy-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,8,10-tetramethyl-3-oxo-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-9-yl] (2E,4E,6E)-deca-2,4,6-trienoate is sourced from PubChem (CID 166946279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).