4-[(E,3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-3-methylpent-1-enyl]benzoic acid

C27H40O4 — CID 118735719

IUPAC4-[(E,3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-3-methylpent-1-enyl]benzoic acid
SMILESCC1(C)CCC[C@]2(C)[C@@H](CC[C@@](C)(O)/C=C/c3ccc(C(=O)O)cc3)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C27H40O4/c1-24(2)14-6-15-26(4)21(24)13-18-27(5,31)22(26)12-17-25(3,30)16-11-19-7-9-20(10-8-19)23(28)29/h7-11,16,21-22,30-31H,6,12-15,17-18H2,1-5H3,(H,28,29)/b16-11+/t21-,22+,25-,26-,27+/m0/s1
InChIKeyVRGCGYPUVBBCPV-MJFPORRFSA-N
MW428.61 g/mol
LogP5.92
Rot. Bonds6

About 4-[(E,3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-3-methylpent-1-enyl]benzoic acid

4-[(E,3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-3-methylpent-1-enyl]benzoic acid (PubChem CID 118735719) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is 4-[(E,3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-3-methylpent-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E,3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-3-methylpent-1-enyl]benzoic acid
PubChem CID118735719
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name4-[(E,3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-3-methylpent-1-enyl]benzoic acid
SMILESCC1(C)CCC[C@]2(C)[C@@H](CC[C@@](C)(O)/C=C/c3ccc(C(=O)O)cc3)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C27H40O4/c1-24(2)14-6-15-26(4)21(24)13-18-27(5,31)22(26)12-17-25(3,30)16-11-19-7-9-20(10-8-19)23(28)29/h7-11,16,21-22,30-31H,6,12-15,17-18H2,1-5H3,(H,28,29)/b16-11+/t21-,22+,25-,26-,27+/m0/s1
InChIKeyVRGCGYPUVBBCPV-MJFPORRFSA-N
XLogP5.92
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(E,3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-3-methylpent-1-enyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E,3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-3-methylpent-1-enyl]benzoic acid?
The IUPAC name of 4-[(E,3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-3-methylpent-1-enyl]benzoic acid (CID 118735719) is 4-[(E,3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-3-methylpent-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E,3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-3-methylpent-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E,3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-3-methylpent-1-enyl]benzoic acid is CC1(C)CCC[C@]2(C)[C@@H](CC[C@@](C)(O)/C=C/c3ccc(C(=O)O)cc3)[C@](C)(O)CC[C@@H]12.
What is the InChIKey of 4-[(E,3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-3-methylpent-1-enyl]benzoic acid?
The InChIKey is VRGCGYPUVBBCPV-MJFPORRFSA-N. The full InChI is InChI=1S/C27H40O4/c1-24(2)14-6-15-26(4)21(24)13-18-27(5,31)22(26)12-17-25(3,30)16-11-19-7-9-20(10-8-19)23(28)29/h7-11,16,21-22,30-31H,6,12-15,17-18H2,1-5H3,(H,28,29)/b16-11+/t21-,22+,25-,26-,27+/m0/s1.
What are the key properties of 4-[(E,3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-3-methylpent-1-enyl]benzoic acid?
4-[(E,3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-3-methylpent-1-enyl]benzoic acid has a molecular weight of 428.61 g/mol, XLogP of 5.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-3-methylpent-1-enyl]benzoic acid is sourced from PubChem (CID 118735719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).