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

C29H43FO3S — CID 53330172

IUPAC(3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5-fluorohex-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(C)(F)S(=O)(=O)C(C)(C)C)=CCC12
InChIInChI=1S/C29H43FO3S/c1-20-10-13-24(31)19-23(20)12-11-22-9-8-17-28(6)25(14-15-26(22)28)21(2)16-18-29(7,30)34(32,33)27(3,4)5/h11-12,14,16,18,21,24,26,31H,1,8-10,13,15,17,19H2,2-7H3/b18-16+,22-11+,23-12-
InChIKeyYEDGBQOMZNYGLT-BQTDXBFZSA-N
MW490.73 g/mol
LogP7.17
Rot. Bonds5

About (3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5-fluorohex-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-fluorohex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (PubChem CID 53330172) has the molecular formula C29H43FO3S and a molecular weight of 490.73 g/mol. Its IUPAC name is (3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5-fluorohex-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-fluorohex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
PubChem CID53330172
Molecular FormulaC29H43FO3S
Molecular Weight490.73 g/mol
Exact Mass490.29
IUPAC Name(3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5-fluorohex-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(C)(F)S(=O)(=O)C(C)(C)C)=CCC12
InChIInChI=1S/C29H43FO3S/c1-20-10-13-24(31)19-23(20)12-11-22-9-8-17-28(6)25(14-15-26(22)28)21(2)16-18-29(7,30)34(32,33)27(3,4)5/h11-12,14,16,18,21,24,26,31H,1,8-10,13,15,17,19H2,2-7H3/b18-16+,22-11+,23-12-
InChIKeyYEDGBQOMZNYGLT-BQTDXBFZSA-N
XLogP7.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.73
LogP ≤ 57.17
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-fluorohex-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-fluorohex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (CID 53330172) is (3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5-fluorohex-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-fluorohex-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-fluorohex-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(C)(F)S(=O)(=O)C(C)(C)C)=CCC12.
What is the InChIKey of (3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5-fluorohex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The InChIKey is YEDGBQOMZNYGLT-BQTDXBFZSA-N. The full InChI is InChI=1S/C29H43FO3S/c1-20-10-13-24(31)19-23(20)12-11-22-9-8-17-28(6)25(14-15-26(22)28)21(2)16-18-29(7,30)34(32,33)27(3,4)5/h11-12,14,16,18,21,24,26,31H,1,8-10,13,15,17,19H2,2-7H3/b18-16+,22-11+,23-12-.
What are the key properties of (3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5-fluorohex-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-fluorohex-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 490.73 g/mol, XLogP of 7.17, 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-fluorohex-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 53330172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).