ethane;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;methanol;propane

C33H64O5S — CID 143287009

IUPACethane;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;methanol;propane
SMILESCC.CCC.CCC(O)(CC)CSCC1=CCC2/C(=C/C=C3/CCC[C@H](O)C3)CCCC12C.CO.OCCO
InChIInChI=1S/C25H40O2S.C3H8.C2H6O2.C2H6.CH4O/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;1-3-2;3-1-2-4;2*1-2/h11-13,22-23,26-27H,4-10,14-18H2,1-3H3;3H2,1-2H3;3-4H,1-2H2;1-2H3;2H,1H3/b19-11-,20-12+;;;;/t22-,23?,24?;;;;/m0..../s1
InChIKeyZKWSVUNCHYLSHZ-RRZDZISRSA-N
MW572.94 g/mol
LogP7.22
Rot. Bonds8

About ethane;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;methanol;propane

ethane;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;methanol;propane (PubChem CID 143287009) has the molecular formula C33H64O5S and a molecular weight of 572.94 g/mol. Its IUPAC name is ethane;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;methanol;propane.

Molecular Properties

Compound Nameethane;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;methanol;propane
PubChem CID143287009
Molecular FormulaC33H64O5S
Molecular Weight572.94 g/mol
Exact Mass572.45
IUPAC Nameethane;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;methanol;propane
SMILESCC.CCC.CCC(O)(CC)CSCC1=CCC2/C(=C/C=C3/CCC[C@H](O)C3)CCCC12C.CO.OCCO
InChIInChI=1S/C25H40O2S.C3H8.C2H6O2.C2H6.CH4O/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;1-3-2;3-1-2-4;2*1-2/h11-13,22-23,26-27H,4-10,14-18H2,1-3H3;3H2,1-2H3;3-4H,1-2H2;1-2H3;2H,1H3/b19-11-,20-12+;;;;/t22-,23?,24?;;;;/m0..../s1
InChIKeyZKWSVUNCHYLSHZ-RRZDZISRSA-N
XLogP7.22
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.94
LogP ≤ 57.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;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;methanol;propane 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-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;methanol;propane?
The IUPAC name of ethane;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;methanol;propane (CID 143287009) is ethane;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;methanol;propane.
What is the SMILES notation for ethane;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;methanol;propane?
The canonical SMILES for ethane;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;methanol;propane is CC.CCC.CCC(O)(CC)CSCC1=CCC2/C(=C/C=C3/CCC[C@H](O)C3)CCCC12C.CO.OCCO.
What is the InChIKey of ethane;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;methanol;propane?
The InChIKey is ZKWSVUNCHYLSHZ-RRZDZISRSA-N. The full InChI is InChI=1S/C25H40O2S.C3H8.C2H6O2.C2H6.CH4O/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;1-3-2;3-1-2-4;2*1-2/h11-13,22-23,26-27H,4-10,14-18H2,1-3H3;3H2,1-2H3;3-4H,1-2H2;1-2H3;2H,1H3/b19-11-,20-12+;;;;/t22-,23?,24?;;;;/m0..../s1.
What are the key properties of ethane;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;methanol;propane?
ethane;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;methanol;propane has a molecular weight of 572.94 g/mol, XLogP of 7.22, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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;methanol;propane is sourced from PubChem (CID 143287009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).