ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;propan-1-ol

C31H56O5S — CID 143286988

About ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;propan-1-ol

ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;propan-1-ol (PubChem CID 143286988) has the molecular formula C31H56O5S and a molecular weight of 540.85 g/mol. Its IUPAC name is ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;propan-1-ol.

Molecular Properties

• Compound Name: ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;propan-1-ol
• PubChem CID: 143286988
• Molecular Formula: C31H56O5S
• Molecular Weight: 540.85 g/mol
• Exact Mass: 540.38
• IUPAC Name: ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;propan-1-ol
• SMILES: CCC(O)(CC)CS[C@H](C)C1=CCC2/C(=C/C=C3/CCC[C@H](O)C3)CCCC12C.CCCO.OCCO
• InChI: InChI=1S/C26H42O2S.C3H8O.C2H6O2/c1-5-26(28,6-2)18-29-19(3)23-14-15-24-21(10-8-16-25(23,24)4)13-12-20-9-7-11-22(27)17-20;1-2-3-4;3-1-2-4/h12-14,19,22,24,27-28H,5-11,15-18H2,1-4H3;4H,2-3H2,1H3;3-4H,1-2H2/b20-12-,21-13+;;/t19-,22+,24?,25?;;/m1../s1
• InChIKey: WWWIIVADPDLRFA-UCLUMDHQSA-N
• XLogP: 5.94
• TPSA: 101.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.85
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;propan-1-ol (CID 143286988) is ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;propan-1-ol.

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

The canonical SMILES for ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;propan-1-ol is CCC(O)(CC)CS[C@H](C)C1=CCC2/C(=C/C=C3/CCC[C@H](O)C3)CCCC12C.CCCO.OCCO.

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

The InChIKey is WWWIIVADPDLRFA-UCLUMDHQSA-N. The full InChI is InChI=1S/C26H42O2S.C3H8O.C2H6O2/c1-5-26(28,6-2)18-29-19(3)23-14-15-24-21(10-8-16-25(23,24)4)13-12-20-9-7-11-22(27)17-20;1-2-3-4;3-1-2-4/h12-14,19,22,24,27-28H,5-11,15-18H2,1-4H3;4H,2-3H2,1H3;3-4H,1-2H2/b20-12-,21-13+;;/t19-,22+,24?,25?;;/m1../s1.

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

ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;propan-1-ol has a molecular weight of 540.85 g/mol, XLogP of 5.94, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;propan-1-ol is sourced from PubChem (CID 143286988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).