(1S,7aS)-4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one

C17H20O4S — CID 70619749

IUPAC(1S,7aS)-4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESC[C@]12CCC(=O)C(CS(=O)(=O)c3ccccc3)=C1CC[C@@H]2O
InChIInChI=1S/C17H20O4S/c1-17-10-9-15(18)13(14(17)7-8-16(17)19)11-22(20,21)12-5-3-2-4-6-12/h2-6,16,19H,7-11H2,1H3/t16-,17-/m0/s1
InChIKeyHFQGPHPWCXOZOV-IRXDYDNUSA-N
MW320.41 g/mol
LogP2.28
Rot. Bonds3

About (1S,7aS)-4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one

(1S,7aS)-4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 70619749) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is (1S,7aS)-4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,7aS)-4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID70619749
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name(1S,7aS)-4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESC[C@]12CCC(=O)C(CS(=O)(=O)c3ccccc3)=C1CC[C@@H]2O
InChIInChI=1S/C17H20O4S/c1-17-10-9-15(18)13(14(17)7-8-16(17)19)11-22(20,21)12-5-3-2-4-6-12/h2-6,16,19H,7-11H2,1H3/t16-,17-/m0/s1
InChIKeyHFQGPHPWCXOZOV-IRXDYDNUSA-N
XLogP2.28
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,7aS)-4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1S,7aS)-4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one (CID 70619749) is (1S,7aS)-4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1S,7aS)-4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1S,7aS)-4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one is C[C@]12CCC(=O)C(CS(=O)(=O)c3ccccc3)=C1CC[C@@H]2O.
What is the InChIKey of (1S,7aS)-4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is HFQGPHPWCXOZOV-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H20O4S/c1-17-10-9-15(18)13(14(17)7-8-16(17)19)11-22(20,21)12-5-3-2-4-6-12/h2-6,16,19H,7-11H2,1H3/t16-,17-/m0/s1.
What are the key properties of (1S,7aS)-4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
(1S,7aS)-4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 320.41 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 70619749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).