(5Z)-5-[(2E)-2-[1-[4-(4-chlorophenyl)sulfonylbutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C29H39ClO4S — CID 10279593

About (5Z)-5-[(2E)-2-[1-[4-(4-chlorophenyl)sulfonylbutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

(5Z)-5-[(2E)-2-[1-[4-(4-chlorophenyl)sulfonylbutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 10279593) has the molecular formula C29H39ClO4S and a molecular weight of 519.15 g/mol. Its IUPAC name is (5Z)-5-[(2E)-2-[1-[4-(4-chlorophenyl)sulfonylbutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: (5Z)-5-[(2E)-2-[1-[4-(4-chlorophenyl)sulfonylbutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 10279593
• Molecular Formula: C29H39ClO4S
• Molecular Weight: 519.15 g/mol
• Exact Mass: 518.23
• IUPAC Name: (5Z)-5-[(2E)-2-[1-[4-(4-chlorophenyl)sulfonylbutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1/C(=C\C=C2/CCCC3(C)C2CCC3C(C)CCS(=O)(=O)c2ccc(Cl)cc2)CC(O)CC1O
• InChI: InChI=1S/C29H39ClO4S/c1-19(14-16-35(33,34)25-10-8-23(30)9-11-25)26-12-13-27-21(5-4-15-29(26,27)3)6-7-22-17-24(31)18-28(32)20(22)2/h6-11,19,24,26-28,31-32H,2,4-5,12-18H2,1,3H3/b21-6+,22-7-
• InChIKey: DBJBBJSXPDLXOO-KXPBNVKUSA-N
• XLogP: 6.28
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.15
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2E)-2-[1-[4-(4-chlorophenyl)sulfonylbutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of (5Z)-5-[(2E)-2-[1-[4-(4-chlorophenyl)sulfonylbutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 10279593) is (5Z)-5-[(2E)-2-[1-[4-(4-chlorophenyl)sulfonylbutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for (5Z)-5-[(2E)-2-[1-[4-(4-chlorophenyl)sulfonylbutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The canonical SMILES for (5Z)-5-[(2E)-2-[1-[4-(4-chlorophenyl)sulfonylbutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCCC3(C)C2CCC3C(C)CCS(=O)(=O)c2ccc(Cl)cc2)CC(O)CC1O.

What is the InChIKey of (5Z)-5-[(2E)-2-[1-[4-(4-chlorophenyl)sulfonylbutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is DBJBBJSXPDLXOO-KXPBNVKUSA-N. The full InChI is InChI=1S/C29H39ClO4S/c1-19(14-16-35(33,34)25-10-8-23(30)9-11-25)26-12-13-27-21(5-4-15-29(26,27)3)6-7-22-17-24(31)18-28(32)20(22)2/h6-11,19,24,26-28,31-32H,2,4-5,12-18H2,1,3H3/b21-6+,22-7-.

What are the key properties of (5Z)-5-[(2E)-2-[1-[4-(4-chlorophenyl)sulfonylbutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

(5Z)-5-[(2E)-2-[1-[4-(4-chlorophenyl)sulfonylbutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 519.15 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2E)-2-[1-[4-(4-chlorophenyl)sulfonylbutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 10279593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).