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

C54H88O10 — CID 158806111

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

trans-(1R,3R)-2-(2-hydroxyethylidene)-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (PubChem CID 158806111) has the molecular formula C54H88O10 and a molecular weight of 897.29 g/mol. Its IUPAC name is trans-(1R,3R)-2-(2-hydroxyethylidene)-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3R)-2-(2-hydroxyethylidene)-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• PubChem CID: 158806111
• Molecular Formula: C54H88O10
• Molecular Weight: 897.29 g/mol
• Exact Mass: 896.64
• IUPAC Name: trans-(1R,3R)-2-(2-hydroxyethylidene)-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• SMILES: C[C@@H](OCCC(C)(C)O)C1CCC2/C(=C/C=C3C[C@@H](O)C(=CCO)[C@H](O)C3)CCCC21C.C[C@@H](OCCC(C)(C)O)C1CCC2/C(=C/C=C3C[C@@H](O)C(=CCO)[C@H](O)C3)CCCC21C
• InChI: InChI=1S/2C27H44O5/c2*1-18(32-15-13-26(2,3)31)22-9-10-23-20(6-5-12-27(22,23)4)8-7-19-16-24(29)21(11-14-28)25(30)17-19/h2*7-8,11,18,22-25,28-31H,5-6,9-10,12-17H2,1-4H3/b2*19-7-,20-8+,21-11+/t2*18-,22?,23?,24-,25-,27?/m11/s1
• InChIKey: IUCDOBFSPIDSJM-BSCZFMKXSA-N
• XLogP: 8.11
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.29
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of trans-(1R,3R)-2-(2-hydroxyethylidene)-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (CID 158806111) is trans-(1R,3R)-2-(2-hydroxyethylidene)-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

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

The canonical SMILES for trans-(1R,3R)-2-(2-hydroxyethylidene)-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is C[C@@H](OCCC(C)(C)O)C1CCC2/C(=C/C=C3C[C@@H](O)C(=CCO)[C@H](O)C3)CCCC21C.C[C@@H](OCCC(C)(C)O)C1CCC2/C(=C/C=C3C[C@@H](O)C(=CCO)[C@H](O)C3)CCCC21C.

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

The InChIKey is IUCDOBFSPIDSJM-BSCZFMKXSA-N. The full InChI is InChI=1S/2C27H44O5/c2*1-18(32-15-13-26(2,3)31)22-9-10-23-20(6-5-12-27(22,23)4)8-7-19-16-24(29)21(11-14-28)25(30)17-19/h2*7-8,11,18,22-25,28-31H,5-6,9-10,12-17H2,1-4H3/b2*19-7-,20-8+,21-11+/t2*18-,22?,23?,24-,25-,27?/m11/s1.

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

trans-(1R,3R)-2-(2-hydroxyethylidene)-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol has a molecular weight of 897.29 g/mol, XLogP of 8.11, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-2-(2-hydroxyethylidene)-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 158806111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).