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

C29H52O4S — CID 143286975

IUPACcis-(1S,2R,4Z)-4-[(2E)-2-[1-[1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,2-diol;ethane;methanol
SMILESCC.CCC(O)(CC)CSC(C)C1=CCC2/C(=C/C=C3/CC[C@H](O)[C@H](O)C3)CCCC12C.CO
InChIInChI=1S/C26H42O3S.C2H6.CH4O/c1-5-26(29,6-2)17-30-18(3)21-12-13-22-20(8-7-15-25(21,22)4)11-9-19-10-14-23(27)24(28)16-19;2*1-2/h9,11-12,18,22-24,27-29H,5-8,10,13-17H2,1-4H3;1-2H3;2H,1H3/b19-9-,20-11+;;/t18?,22?,23-,24+,25?;;/m0../s1
InChIKeyMCWQIGQYLTZNQB-OMZGKPKVSA-N
MW496.80 g/mol
LogP6.19
Rot. Bonds7

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

cis-(1S,2R,4Z)-4-[(2E)-2-[1-[1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,2-diol;ethane;methanol (PubChem CID 143286975) has the molecular formula C29H52O4S and a molecular weight of 496.80 g/mol. Its IUPAC name is cis-(1S,2R,4Z)-4-[(2E)-2-[1-[1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,2-diol;ethane;methanol.

Molecular Properties

Compound Namecis-(1S,2R,4Z)-4-[(2E)-2-[1-[1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,2-diol;ethane;methanol
PubChem CID143286975
Molecular FormulaC29H52O4S
Molecular Weight496.80 g/mol
Exact Mass496.36
IUPAC Namecis-(1S,2R,4Z)-4-[(2E)-2-[1-[1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,2-diol;ethane;methanol
SMILESCC.CCC(O)(CC)CSC(C)C1=CCC2/C(=C/C=C3/CC[C@H](O)[C@H](O)C3)CCCC12C.CO
InChIInChI=1S/C26H42O3S.C2H6.CH4O/c1-5-26(29,6-2)17-30-18(3)21-12-13-22-20(8-7-15-25(21,22)4)11-9-19-10-14-23(27)24(28)16-19;2*1-2/h9,11-12,18,22-24,27-29H,5-8,10,13-17H2,1-4H3;1-2H3;2H,1H3/b19-9-,20-11+;;/t18?,22?,23-,24+,25?;;/m0../s1
InChIKeyMCWQIGQYLTZNQB-OMZGKPKVSA-N
XLogP6.19
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.80
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R,4Z)-4-[(2E)-2-[1-[1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,2-diol;ethane;methanol?
The IUPAC name of cis-(1S,2R,4Z)-4-[(2E)-2-[1-[1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,2-diol;ethane;methanol (CID 143286975) is cis-(1S,2R,4Z)-4-[(2E)-2-[1-[1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,2-diol;ethane;methanol.
What is the SMILES notation for cis-(1S,2R,4Z)-4-[(2E)-2-[1-[1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,2-diol;ethane;methanol?
The canonical SMILES for cis-(1S,2R,4Z)-4-[(2E)-2-[1-[1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,2-diol;ethane;methanol is CC.CCC(O)(CC)CSC(C)C1=CCC2/C(=C/C=C3/CC[C@H](O)[C@H](O)C3)CCCC12C.CO.
What is the InChIKey of cis-(1S,2R,4Z)-4-[(2E)-2-[1-[1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,2-diol;ethane;methanol?
The InChIKey is MCWQIGQYLTZNQB-OMZGKPKVSA-N. The full InChI is InChI=1S/C26H42O3S.C2H6.CH4O/c1-5-26(29,6-2)17-30-18(3)21-12-13-22-20(8-7-15-25(21,22)4)11-9-19-10-14-23(27)24(28)16-19;2*1-2/h9,11-12,18,22-24,27-29H,5-8,10,13-17H2,1-4H3;1-2H3;2H,1H3/b19-9-,20-11+;;/t18?,22?,23-,24+,25?;;/m0../s1.
What are the key properties of cis-(1S,2R,4Z)-4-[(2E)-2-[1-[1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,2-diol;ethane;methanol?
cis-(1S,2R,4Z)-4-[(2E)-2-[1-[1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,2-diol;ethane;methanol has a molecular weight of 496.80 g/mol, XLogP of 6.19, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R,4Z)-4-[(2E)-2-[1-[1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,2-diol;ethane;methanol is sourced from PubChem (CID 143286975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).