(3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5,5-difluoropent-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

C28H40F2O3S — CID 53330173

IUPAC(3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5,5-difluoropent-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SMILESC=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C(C(C)/C=C/C(F)(F)S(=O)(=O)C(C)(C)C)=CCC12
InChIInChI=1S/C28H40F2O3S/c1-19-9-12-23(31)18-22(19)11-10-21-8-7-16-27(6)24(13-14-25(21)27)20(2)15-17-28(29,30)34(32,33)26(3,4)5/h10-11,13,15,17,20,23,25,31H,1,7-9,12,14,16,18H2,2-6H3/b17-15+,21-10+,22-11-
InChIKeyFEYYYNUVEJFQIB-XIMRHTDJSA-N
MW494.69 g/mol
LogP7.08
Rot. Bonds5

About (3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5,5-difluoropent-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

(3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5,5-difluoropent-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (PubChem CID 53330173) has the molecular formula C28H40F2O3S and a molecular weight of 494.69 g/mol. Its IUPAC name is (3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5,5-difluoropent-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name(3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5,5-difluoropent-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
PubChem CID53330173
Molecular FormulaC28H40F2O3S
Molecular Weight494.69 g/mol
Exact Mass494.27
IUPAC Name(3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5,5-difluoropent-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SMILESC=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C(C(C)/C=C/C(F)(F)S(=O)(=O)C(C)(C)C)=CCC12
InChIInChI=1S/C28H40F2O3S/c1-19-9-12-23(31)18-22(19)11-10-21-8-7-16-27(6)24(13-14-25(21)27)20(2)15-17-28(29,30)34(32,33)26(3,4)5/h10-11,13,15,17,20,23,25,31H,1,7-9,12,14,16,18H2,2-6H3/b17-15+,21-10+,22-11-
InChIKeyFEYYYNUVEJFQIB-XIMRHTDJSA-N
XLogP7.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.69
LogP ≤ 57.08
H-Bond Donors ≤ 51
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-[(E)-5-tert-butylsulfonyl-5,5-difluoropent-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The IUPAC name of (3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5,5-difluoropent-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (CID 53330173) is (3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5,5-difluoropent-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.
What is the SMILES notation for (3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5,5-difluoropent-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The canonical SMILES for (3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5,5-difluoropent-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is C=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C(C(C)/C=C/C(F)(F)S(=O)(=O)C(C)(C)C)=CCC12.
What is the InChIKey of (3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5,5-difluoropent-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The InChIKey is FEYYYNUVEJFQIB-XIMRHTDJSA-N. The full InChI is InChI=1S/C28H40F2O3S/c1-19-9-12-23(31)18-22(19)11-10-21-8-7-16-27(6)24(13-14-25(21)27)20(2)15-17-28(29,30)34(32,33)26(3,4)5/h10-11,13,15,17,20,23,25,31H,1,7-9,12,14,16,18H2,2-6H3/b17-15+,21-10+,22-11-.
What are the key properties of (3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5,5-difluoropent-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
(3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5,5-difluoropent-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol has a molecular weight of 494.69 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5,5-difluoropent-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 53330173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).