trans-(1R,3R)-5-[2-[1-[(2R)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol

C31H48O4 — CID 91000882

About trans-(1R,3R)-5-[2-[1-[(2R)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol

trans-(1R,3R)-5-[2-[1-[(2R)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol (PubChem CID 91000882) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is trans-(1R,3R)-5-[2-[1-[(2R)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[2-[1-[(2R)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol
• PubChem CID: 91000882
• Molecular Formula: C31H48O4
• Molecular Weight: 484.72 g/mol
• Exact Mass: 484.36
• IUPAC Name: trans-(1R,3R)-5-[2-[1-[(2R)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol
• SMILES: CCC(O)(C=CC=C[C@@H](C)C1CCC2C(=CC=C3C[C@@H](O)C(=CCO)[C@H](O)C3)CCCC21C)CC
• InChI: InChI=1S/C31H48O4/c1-5-31(35,6-2)18-8-7-10-22(3)26-14-15-27-24(11-9-17-30(26,27)4)13-12-23-20-28(33)25(16-19-32)29(34)21-23/h7-8,10,12-13,16,18,22,26-29,32-35H,5-6,9,11,14-15,17,19-21H2,1-4H3/b10-7?,18-8?,23-12-,24-13?,25-16+/t22-,26?,27?,28-,29-,30?/m1/s1
• InChIKey: RSQHDALCQSYZTD-NPLDNPBBSA-N
• XLogP: 5.79
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.72
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[2-[1-[(2R)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3R)-5-[2-[1-[(2R)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol (CID 91000882) is trans-(1R,3R)-5-[2-[1-[(2R)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3R)-5-[2-[1-[(2R)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3R)-5-[2-[1-[(2R)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol is CCC(O)(C=CC=C[C@@H](C)C1CCC2C(=CC=C3C[C@@H](O)C(=CCO)[C@H](O)C3)CCCC21C)CC.

What is the InChIKey of trans-(1R,3R)-5-[2-[1-[(2R)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol?

The InChIKey is RSQHDALCQSYZTD-NPLDNPBBSA-N. The full InChI is InChI=1S/C31H48O4/c1-5-31(35,6-2)18-8-7-10-22(3)26-14-15-27-24(11-9-17-30(26,27)4)13-12-23-20-28(33)25(16-19-32)29(34)21-23/h7-8,10,12-13,16,18,22,26-29,32-35H,5-6,9,11,14-15,17,19-21H2,1-4H3/b10-7?,18-8?,23-12-,24-13?,25-16+/t22-,26?,27?,28-,29-,30?/m1/s1.

What are the key properties of trans-(1R,3R)-5-[2-[1-[(2R)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol?

trans-(1R,3R)-5-[2-[1-[(2R)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol has a molecular weight of 484.72 g/mol, XLogP of 5.79, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[2-[1-[(2R)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol is sourced from PubChem (CID 91000882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).