(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

C25H40O2S — CID 143286979

IUPAC(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
SMILESCCC(O)(CC)CSCC1=CCC2/C(=C/C=C3/CCCC(O)C3)CCCC12C
InChIInChI=1S/C25H40O2S/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/h11-13,22-23,26-27H,4-10,14-18H2,1-3H3/b19-11-,20-12+
InChIKeyXGWSADXEGCZNFF-UHWBUFEVSA-N
MW404.66 g/mol
LogP6.19
Rot. Bonds7

About (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

(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 (PubChem CID 143286979) has the molecular formula C25H40O2S and a molecular weight of 404.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143286979
Molecular FormulaC25H40O2S
Molecular Weight404.66 g/mol
Exact Mass404.27
IUPAC Name(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
SMILESCCC(O)(CC)CSCC1=CCC2/C(=C/C=C3/CCCC(O)C3)CCCC12C
InChIInChI=1S/C25H40O2S/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/h11-13,22-23,26-27H,4-10,14-18H2,1-3H3/b19-11-,20-12+
InChIKeyXGWSADXEGCZNFF-UHWBUFEVSA-N
XLogP6.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.66
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (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?
The IUPAC name of (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 (CID 143286979) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(O)(CC)CSCC1=CCC2/C(=C/C=C3/CCCC(O)C3)CCCC12C.
What is the InChIKey of (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?
The InChIKey is XGWSADXEGCZNFF-UHWBUFEVSA-N. The full InChI is InChI=1S/C25H40O2S/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/h11-13,22-23,26-27H,4-10,14-18H2,1-3H3/b19-11-,20-12+.
What are the key properties of (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?
(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 has a molecular weight of 404.66 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143286979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).