cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol

C27H44O4S — CID 143286983

About cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol

cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol (PubChem CID 143286983) has the molecular formula C27H44O4S and a molecular weight of 464.71 g/mol. Its IUPAC name is cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol.

Molecular Properties

• Compound Name: cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol
• PubChem CID: 143286983
• Molecular Formula: C27H44O4S
• Molecular Weight: 464.71 g/mol
• Exact Mass: 464.30
• IUPAC Name: cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol
• SMILES: CCC(O)(CC)CSCC1=CCC2/C(=C/C=C3/CC[C@H](OCCO)[C@H](O)C3)CCCC12C
• InChI: InChI=1S/C27H44O4S/c1-4-27(30,5-2)19-32-18-22-11-12-23-21(7-6-14-26(22,23)3)10-8-20-9-13-25(24(29)17-20)31-16-15-28/h8,10-11,23-25,28-30H,4-7,9,12-19H2,1-3H3/b20-8-,21-10+/t23?,24-,25+,26?/m1/s1
• InChIKey: ZQOBJJQACHWPPL-UFRIZDBISA-N
• XLogP: 5.18
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.71
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol?

The IUPAC name of cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol (CID 143286983) is cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol.

What is the SMILES notation for cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol?

The canonical SMILES for cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol is CCC(O)(CC)CSCC1=CCC2/C(=C/C=C3/CC[C@H](OCCO)[C@H](O)C3)CCCC12C.

What is the InChIKey of cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol?

The InChIKey is ZQOBJJQACHWPPL-UFRIZDBISA-N. The full InChI is InChI=1S/C27H44O4S/c1-4-27(30,5-2)19-32-18-22-11-12-23-21(7-6-14-26(22,23)3)10-8-20-9-13-25(24(29)17-20)31-16-15-28/h8,10-11,23-25,28-30H,4-7,9,12-19H2,1-3H3/b20-8-,21-10+/t23?,24-,25+,26?/m1/s1.

What are the key properties of cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol?

cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol has a molecular weight of 464.71 g/mol, XLogP of 5.18, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol is sourced from PubChem (CID 143286983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).