(4aS,5R,6R,8aR)-6-hydroxy-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-one

C30H50O3 — CID 10479302

IUPAC(4aS,5R,6R,8aR)-6-hydroxy-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-one
SMILESC/C(=C\CC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]1(C)O)CO
InChIInChI=1S/C30H50O3/c1-22(13-9-15-24(3)21-31)11-8-12-23(2)14-10-16-26-29(6)19-18-27(32)28(4,5)25(29)17-20-30(26,7)33/h11,14-15,25-26,31,33H,8-10,12-13,16-21H2,1-7H3/b22-11+,23-14+,24-15+/t25-,26+,29-,30+/m0/s1
InChIKeyDRLJOZRXEKMJSC-OYSGQVTHSA-N
MW458.73 g/mol
LogP7.33
Rot. Bonds10

About (4aS,5R,6R,8aR)-6-hydroxy-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-one

(4aS,5R,6R,8aR)-6-hydroxy-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-one (PubChem CID 10479302) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (4aS,5R,6R,8aR)-6-hydroxy-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,5R,6R,8aR)-6-hydroxy-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-one
PubChem CID10479302
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name(4aS,5R,6R,8aR)-6-hydroxy-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-one
SMILESC/C(=C\CC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]1(C)O)CO
InChIInChI=1S/C30H50O3/c1-22(13-9-15-24(3)21-31)11-8-12-23(2)14-10-16-26-29(6)19-18-27(32)28(4,5)25(29)17-20-30(26,7)33/h11,14-15,25-26,31,33H,8-10,12-13,16-21H2,1-7H3/b22-11+,23-14+,24-15+/t25-,26+,29-,30+/m0/s1
InChIKeyDRLJOZRXEKMJSC-OYSGQVTHSA-N
XLogP7.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,5R,6R,8aR)-6-hydroxy-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-one with MolForge

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Related Compounds

(4aS,5R,6R,8aS)-6-hydroxy-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-one
CID 102242791
13-[(1S,2R,4aS,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid
CID 90817189
(3aR,9aS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a-hydroxy-6,6,9a-trimethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
CID 145280152
3-(6,10-dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
CID 162944488
[1-(2-nitrophenyl)triazol-4-yl]methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate
CID 162658013
(1R,2R,4aS,8aR)-1-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 92966593
(1S,2R,4aS,8aR)-1-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 92966594
(1S,2R,4aS,6S,8aS)-6-bromo-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 162908153
(1S,2S,4aR,8aR)-1-[(Z)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 38346537
(1R,2R,4aR,6E,8aS)-6-[[1-(3-methoxyphenyl)triazol-4-yl]methoxyimino]-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,4,4a,7,8-hexahydronaphthalen-2-ol
CID 127033988
(1S,2S,4aS,5R,8aR)-5-(hydroxymethyl)-1-[(Z)-5-hydroxy-3-methylpent-3-enyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 38346506
(5S,6S,8R,9R,10R,13S,14S,17S)-17-[(2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-6-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91613138

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,6R,8aR)-6-hydroxy-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,5R,6R,8aR)-6-hydroxy-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-one (CID 10479302) is (4aS,5R,6R,8aR)-6-hydroxy-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,5R,6R,8aR)-6-hydroxy-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,5R,6R,8aR)-6-hydroxy-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-one is C/C(=C\CC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]1(C)O)CO.
What is the InChIKey of (4aS,5R,6R,8aR)-6-hydroxy-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-one?
The InChIKey is DRLJOZRXEKMJSC-OYSGQVTHSA-N. The full InChI is InChI=1S/C30H50O3/c1-22(13-9-15-24(3)21-31)11-8-12-23(2)14-10-16-26-29(6)19-18-27(32)28(4,5)25(29)17-20-30(26,7)33/h11,14-15,25-26,31,33H,8-10,12-13,16-21H2,1-7H3/b22-11+,23-14+,24-15+/t25-,26+,29-,30+/m0/s1.
What are the key properties of (4aS,5R,6R,8aR)-6-hydroxy-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-one?
(4aS,5R,6R,8aR)-6-hydroxy-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-one has a molecular weight of 458.73 g/mol, XLogP of 7.33, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,6R,8aR)-6-hydroxy-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 10479302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).