5-[2-[(7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C30H40O4S — CID 91304129

IUPAC5-[2-[(7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)CCCS(=O)(=O)c4ccccc4)=CCC23)CC(O)CC1O
InChIInChI=1S/C30H40O4S/c1-21(9-8-18-35(33,34)26-11-5-4-6-12-26)27-15-16-28-23(10-7-17-30(27,28)3)13-14-24-19-25(31)20-29(32)22(24)2/h4-6,11-15,21,25,28-29,31-32H,2,7-10,16-20H2,1,3H3/t21-,25?,28?,29?,30-/m1/s1
InChIKeyXLKCWFPPMARJQB-XXOZECMUSA-N
MW496.71 g/mol
LogP5.94
Rot. Bonds7

About 5-[2-[(7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

5-[2-[(7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 91304129) has the molecular formula C30H40O4S and a molecular weight of 496.71 g/mol. Its IUPAC name is 5-[2-[(7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Name5-[2-[(7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID91304129
Molecular FormulaC30H40O4S
Molecular Weight496.71 g/mol
Exact Mass496.26
IUPAC Name5-[2-[(7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)CCCS(=O)(=O)c4ccccc4)=CCC23)CC(O)CC1O
InChIInChI=1S/C30H40O4S/c1-21(9-8-18-35(33,34)26-11-5-4-6-12-26)27-15-16-28-23(10-7-17-30(27,28)3)13-14-24-19-25(31)20-29(32)22(24)2/h4-6,11-15,21,25,28-29,31-32H,2,7-10,16-20H2,1,3H3/t21-,25?,28?,29?,30-/m1/s1
InChIKeyXLKCWFPPMARJQB-XXOZECMUSA-N
XLogP5.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.71
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-[2-[(7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of 5-[2-[(7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 91304129) is 5-[2-[(7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for 5-[2-[(7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for 5-[2-[(7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)CCCS(=O)(=O)c4ccccc4)=CCC23)CC(O)CC1O.
What is the InChIKey of 5-[2-[(7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is XLKCWFPPMARJQB-XXOZECMUSA-N. The full InChI is InChI=1S/C30H40O4S/c1-21(9-8-18-35(33,34)26-11-5-4-6-12-26)27-15-16-28-23(10-7-17-30(27,28)3)13-14-24-19-25(31)20-29(32)22(24)2/h4-6,11-15,21,25,28-29,31-32H,2,7-10,16-20H2,1,3H3/t21-,25?,28?,29?,30-/m1/s1.
What are the key properties of 5-[2-[(7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
5-[2-[(7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 496.71 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 91304129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).