ethane;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

C30H54O4S — CID 143286986

IUPACethane;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
SMILESCC.CCC(O)(CC)CS[C@H](C)C1=CCC2/C(=C/C=C3/CCC[C@H](O)C3)CCCC12C.OCCO
InChIInChI=1S/C26H42O2S.C2H6O2.C2H6/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;3-1-2-4;1-2/h12-14,19,22,24,27-28H,5-11,15-18H2,1-4H3;3-4H,1-2H2;1-2H3/b20-12-,21-13+;;/t19-,22+,24?,25?;;/m1../s1
InChIKeyQUNCDLATXSRUSS-UCLUMDHQSA-N
MW510.83 g/mol
LogP6.58
Rot. Bonds8

About ethane;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

ethane;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 (PubChem CID 143286986) has the molecular formula C30H54O4S and a molecular weight of 510.83 g/mol. Its IUPAC name is ethane;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.

Molecular Properties

Compound Nameethane;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
PubChem CID143286986
Molecular FormulaC30H54O4S
Molecular Weight510.83 g/mol
Exact Mass510.37
IUPAC Nameethane;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
SMILESCC.CCC(O)(CC)CS[C@H](C)C1=CCC2/C(=C/C=C3/CCC[C@H](O)C3)CCCC12C.OCCO
InChIInChI=1S/C26H42O2S.C2H6O2.C2H6/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;3-1-2-4;1-2/h12-14,19,22,24,27-28H,5-11,15-18H2,1-4H3;3-4H,1-2H2;1-2H3/b20-12-,21-13+;;/t19-,22+,24?,25?;;/m1../s1
InChIKeyQUNCDLATXSRUSS-UCLUMDHQSA-N
XLogP6.58
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.83
LogP ≤ 56.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;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?
The IUPAC name of ethane;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 (CID 143286986) is ethane;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.
What is the SMILES notation for ethane;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?
The canonical SMILES for ethane;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 is CC.CCC(O)(CC)CS[C@H](C)C1=CCC2/C(=C/C=C3/CCC[C@H](O)C3)CCCC12C.OCCO.
What is the InChIKey of ethane;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?
The InChIKey is QUNCDLATXSRUSS-UCLUMDHQSA-N. The full InChI is InChI=1S/C26H42O2S.C2H6O2.C2H6/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;3-1-2-4;1-2/h12-14,19,22,24,27-28H,5-11,15-18H2,1-4H3;3-4H,1-2H2;1-2H3/b20-12-,21-13+;;/t19-,22+,24?,25?;;/m1../s1.
What are the key properties of ethane;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?
ethane;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 has a molecular weight of 510.83 g/mol, XLogP of 6.58, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 is sourced from PubChem (CID 143286986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).