(E)-5-[(1R,4aS,7S,8aS)-7-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

C20H32O4 — CID 162859096

IUPAC(E)-5-[(1R,4aS,7S,8aS)-7-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
SMILESC/C(=C\C(=O)O)CC[C@H]1C(CO)=CC[C@H]2C(C)(C)C[C@H](O)C[C@]12C
InChIInChI=1S/C20H32O4/c1-13(9-18(23)24)5-7-16-14(12-21)6-8-17-19(2,3)10-15(22)11-20(16,17)4/h6,9,15-17,21-22H,5,7-8,10-12H2,1-4H3,(H,23,24)/b13-9+/t15-,16-,17-,20+/m0/s1
InChIKeyZQBRPFALTAJQEA-VUQRPSFRSA-N
MW336.47 g/mol
LogP3.54
Rot. Bonds5

About (E)-5-[(1R,4aS,7S,8aS)-7-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

(E)-5-[(1R,4aS,7S,8aS)-7-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid (PubChem CID 162859096) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (E)-5-[(1R,4aS,7S,8aS)-7-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[(1R,4aS,7S,8aS)-7-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
PubChem CID162859096
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(E)-5-[(1R,4aS,7S,8aS)-7-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
SMILESC/C(=C\C(=O)O)CC[C@H]1C(CO)=CC[C@H]2C(C)(C)C[C@H](O)C[C@]12C
InChIInChI=1S/C20H32O4/c1-13(9-18(23)24)5-7-16-14(12-21)6-8-17-19(2,3)10-15(22)11-20(16,17)4/h6,9,15-17,21-22H,5,7-8,10-12H2,1-4H3,(H,23,24)/b13-9+/t15-,16-,17-,20+/m0/s1
InChIKeyZQBRPFALTAJQEA-VUQRPSFRSA-N
XLogP3.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.54
H-Bond Donors ≤ 53
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 (E)-5-[(1R,4aS,7S,8aS)-7-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid 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 (E)-5-[(1R,4aS,7S,8aS)-7-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?
The IUPAC name of (E)-5-[(1R,4aS,7S,8aS)-7-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid (CID 162859096) is (E)-5-[(1R,4aS,7S,8aS)-7-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid.
What is the SMILES notation for (E)-5-[(1R,4aS,7S,8aS)-7-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?
The canonical SMILES for (E)-5-[(1R,4aS,7S,8aS)-7-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid is C/C(=C\C(=O)O)CC[C@H]1C(CO)=CC[C@H]2C(C)(C)C[C@H](O)C[C@]12C.
What is the InChIKey of (E)-5-[(1R,4aS,7S,8aS)-7-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?
The InChIKey is ZQBRPFALTAJQEA-VUQRPSFRSA-N. The full InChI is InChI=1S/C20H32O4/c1-13(9-18(23)24)5-7-16-14(12-21)6-8-17-19(2,3)10-15(22)11-20(16,17)4/h6,9,15-17,21-22H,5,7-8,10-12H2,1-4H3,(H,23,24)/b13-9+/t15-,16-,17-,20+/m0/s1.
What are the key properties of (E)-5-[(1R,4aS,7S,8aS)-7-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?
(E)-5-[(1R,4aS,7S,8aS)-7-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid has a molecular weight of 336.47 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(1R,4aS,7S,8aS)-7-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid is sourced from PubChem (CID 162859096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).