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

C30H48O4 — CID 90817189

IUPAC13-[(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
SMILESCC(=CCCC(C)=CCC[C@H]1[C@]2(C)CCC(=O)C(C)(C)[C@H]2CC[C@@]1(C)O)CCC=C(C)C(=O)O
InChIInChI=1S/C30H48O4/c1-21(13-9-15-23(3)27(32)33)11-8-12-22(2)14-10-16-25-29(6)19-18-26(31)28(4,5)24(29)17-20-30(25,7)34/h11,14-15,24-25,34H,8-10,12-13,16-20H2,1-7H3,(H,32,33)/t24-,25+,29-,30-/m1/s1
InChIKeyRLNHWDNOTXLOJQ-LPKQAODOSA-N
MW472.71 g/mol
LogP7.42
Rot. Bonds10

About 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

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 (PubChem CID 90817189) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-[(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
PubChem CID90817189
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name13-[(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
SMILESCC(=CCCC(C)=CCC[C@H]1[C@]2(C)CCC(=O)C(C)(C)[C@H]2CC[C@@]1(C)O)CCC=C(C)C(=O)O
InChIInChI=1S/C30H48O4/c1-21(13-9-15-23(3)27(32)33)11-8-12-22(2)14-10-16-25-29(6)19-18-26(31)28(4,5)24(29)17-20-30(25,7)34/h11,14-15,24-25,34H,8-10,12-13,16-20H2,1-7H3,(H,32,33)/t24-,25+,29-,30-/m1/s1
InChIKeyRLNHWDNOTXLOJQ-LPKQAODOSA-N
XLogP7.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(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
[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
(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
(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
(Z)-9-[(1R,4bR)-1,3,4b,8,8-pentamethyl-2,7-dioxo-5,6,8a,9,10,10a-hexahydro-4aH-phenanthren-1-yl]-2,6-dimethyl-7-oxonon-2-enoic acid
CID 102131645
(2S)-2-hydroxy-6-methyl-2-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
CID 101306725
(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
(E,6R)-6-[(5R,9R,10R,12S,13R,14S,17R)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 132509789

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=CCCC(C)=CCC[C@H]1[C@]2(C)CCC(=O)C(C)(C)[C@H]2CC[C@@]1(C)O)CCC=C(C)C(=O)O.
What is the InChIKey of 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?
The InChIKey is RLNHWDNOTXLOJQ-LPKQAODOSA-N. The full InChI is InChI=1S/C30H48O4/c1-21(13-9-15-23(3)27(32)33)11-8-12-22(2)14-10-16-25-29(6)19-18-26(31)28(4,5)24(29)17-20-30(25,7)34/h11,14-15,24-25,34H,8-10,12-13,16-20H2,1-7H3,(H,32,33)/t24-,25+,29-,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 472.71 g/mol, XLogP of 7.42, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90817189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).