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

C33H60O5S — CID 143286970

IUPACethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;3-methylpentan-3-ol
SMILESCCC(C)(O)CC.CCC(O)(CC)CSCC1=CCC2/C(=C/C=C3/CCC[C@H](O)C3)CCCC12C.OCCO
InChIInChI=1S/C25H40O2S.C6H14O.C2H6O2/c1-4-25(27,5-2)18-28-17-21-13-14-23-20(9-7-15-24(21,23)3)12-11-19-8-6-10-22(26)16-19;1-4-6(3,7)5-2;3-1-2-4/h11-13,22-23,26-27H,4-10,14-18H2,1-3H3;7H,4-5H2,1-3H3;3-4H,1-2H2/b19-11-,20-12+;;/t22-,23?,24?;;/m0../s1
InChIKeyLTKIMDBDBURCKD-NUWXXPILSA-N
MW568.91 g/mol
LogP6.72
Rot. Bonds10

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

ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;3-methylpentan-3-ol (PubChem CID 143286970) has the molecular formula C33H60O5S and a molecular weight of 568.91 g/mol. Its IUPAC name is ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;3-methylpentan-3-ol.

Molecular Properties

Compound Nameethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;3-methylpentan-3-ol
PubChem CID143286970
Molecular FormulaC33H60O5S
Molecular Weight568.91 g/mol
Exact Mass568.42
IUPAC Nameethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;3-methylpentan-3-ol
SMILESCCC(C)(O)CC.CCC(O)(CC)CSCC1=CCC2/C(=C/C=C3/CCC[C@H](O)C3)CCCC12C.OCCO
InChIInChI=1S/C25H40O2S.C6H14O.C2H6O2/c1-4-25(27,5-2)18-28-17-21-13-14-23-20(9-7-15-24(21,23)3)12-11-19-8-6-10-22(26)16-19;1-4-6(3,7)5-2;3-1-2-4/h11-13,22-23,26-27H,4-10,14-18H2,1-3H3;7H,4-5H2,1-3H3;3-4H,1-2H2/b19-11-,20-12+;;/t22-,23?,24?;;/m0../s1
InChIKeyLTKIMDBDBURCKD-NUWXXPILSA-N
XLogP6.72
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.91
LogP ≤ 56.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;3-methylpentan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;3-methylpentan-3-ol?
The IUPAC name of ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;3-methylpentan-3-ol (CID 143286970) is ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;3-methylpentan-3-ol.
What is the SMILES notation for ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;3-methylpentan-3-ol?
The canonical SMILES for ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;3-methylpentan-3-ol is CCC(C)(O)CC.CCC(O)(CC)CSCC1=CCC2/C(=C/C=C3/CCC[C@H](O)C3)CCCC12C.OCCO.
What is the InChIKey of ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;3-methylpentan-3-ol?
The InChIKey is LTKIMDBDBURCKD-NUWXXPILSA-N. The full InChI is InChI=1S/C25H40O2S.C6H14O.C2H6O2/c1-4-25(27,5-2)18-28-17-21-13-14-23-20(9-7-15-24(21,23)3)12-11-19-8-6-10-22(26)16-19;1-4-6(3,7)5-2;3-1-2-4/h11-13,22-23,26-27H,4-10,14-18H2,1-3H3;7H,4-5H2,1-3H3;3-4H,1-2H2/b19-11-,20-12+;;/t22-,23?,24?;;/m0../s1.
What are the key properties of ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;3-methylpentan-3-ol?
ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;3-methylpentan-3-ol has a molecular weight of 568.91 g/mol, XLogP of 6.72, 10 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-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;3-methylpentan-3-ol is sourced from PubChem (CID 143286970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).