(1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-formyloxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid

C31H48O5 — CID 11364077

IUPAC(1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-formyloxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid
SMILESC=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1C[C@@H]1CCC(=C)[C@H](CC/C(C)=C/COC=O)[C@@]1(C)C(=O)O
InChIInChI=1S/C31H48O5/c1-20(15-17-36-19-32)8-12-24-21(2)9-11-23(31(24,7)28(34)35)18-25-22(3)10-13-26-29(4,5)27(33)14-16-30(25,26)6/h15,19,23-27,33H,2-3,8-14,16-18H2,1,4-7H3,(H,34,35)/b20-15+/t23-,24-,25+,26-,27+,30+,31-/m0/s1
InChIKeyXEUKKEGFRHPDSJ-KFYAUOPVSA-N
MW500.72 g/mol
LogP6.72
Rot. Bonds9

About (1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-formyloxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid

(1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-formyloxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid (PubChem CID 11364077) has the molecular formula C31H48O5 and a molecular weight of 500.72 g/mol. Its IUPAC name is (1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-formyloxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-formyloxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid
PubChem CID11364077
Molecular FormulaC31H48O5
Molecular Weight500.72 g/mol
Exact Mass500.35
IUPAC Name(1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-formyloxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid
SMILESC=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1C[C@@H]1CCC(=C)[C@H](CC/C(C)=C/COC=O)[C@@]1(C)C(=O)O
InChIInChI=1S/C31H48O5/c1-20(15-17-36-19-32)8-12-24-21(2)9-11-23(31(24,7)28(34)35)18-25-22(3)10-13-26-29(4,5)27(33)14-16-30(25,26)6/h15,19,23-27,33H,2-3,8-14,16-18H2,1,4-7H3,(H,34,35)/b20-15+/t23-,24-,25+,26-,27+,30+,31-/m0/s1
InChIKeyXEUKKEGFRHPDSJ-KFYAUOPVSA-N
XLogP6.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-formyloxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-formyloxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid?
The IUPAC name of (1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-formyloxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid (CID 11364077) is (1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-formyloxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-formyloxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-formyloxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid is C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1C[C@@H]1CCC(=C)[C@H](CC/C(C)=C/COC=O)[C@@]1(C)C(=O)O.
What is the InChIKey of (1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-formyloxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid?
The InChIKey is XEUKKEGFRHPDSJ-KFYAUOPVSA-N. The full InChI is InChI=1S/C31H48O5/c1-20(15-17-36-19-32)8-12-24-21(2)9-11-23(31(24,7)28(34)35)18-25-22(3)10-13-26-29(4,5)27(33)14-16-30(25,26)6/h15,19,23-27,33H,2-3,8-14,16-18H2,1,4-7H3,(H,34,35)/b20-15+/t23-,24-,25+,26-,27+,30+,31-/m0/s1.
What are the key properties of (1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-formyloxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid?
(1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-formyloxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid has a molecular weight of 500.72 g/mol, XLogP of 6.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-formyloxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid is sourced from PubChem (CID 11364077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).