(1R)-4-(benzenesulfonylmethyl)-1-hydroxy-2-methyl-1,2,3,6,7,7a-hexahydroinden-5-one

C17H20O4S — CID 70619751

IUPAC(1R)-4-(benzenesulfonylmethyl)-1-hydroxy-2-methyl-1,2,3,6,7,7a-hexahydroinden-5-one
SMILESCC1CC2=C(CS(=O)(=O)c3ccccc3)C(=O)CCC2[C@@H]1O
InChIInChI=1S/C17H20O4S/c1-11-9-14-13(17(11)19)7-8-16(18)15(14)10-22(20,21)12-5-3-2-4-6-12/h2-6,11,13,17,19H,7-10H2,1H3/t11?,13?,17-/m1/s1
InChIKeyVHCAWKXQYSMQQP-FWXSHLFISA-N
MW320.41 g/mol
LogP2.14
Rot. Bonds3

About (1R)-4-(benzenesulfonylmethyl)-1-hydroxy-2-methyl-1,2,3,6,7,7a-hexahydroinden-5-one

(1R)-4-(benzenesulfonylmethyl)-1-hydroxy-2-methyl-1,2,3,6,7,7a-hexahydroinden-5-one (PubChem CID 70619751) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is (1R)-4-(benzenesulfonylmethyl)-1-hydroxy-2-methyl-1,2,3,6,7,7a-hexahydroinden-5-one.

Molecular Properties

Compound Name(1R)-4-(benzenesulfonylmethyl)-1-hydroxy-2-methyl-1,2,3,6,7,7a-hexahydroinden-5-one
PubChem CID70619751
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name(1R)-4-(benzenesulfonylmethyl)-1-hydroxy-2-methyl-1,2,3,6,7,7a-hexahydroinden-5-one
SMILESCC1CC2=C(CS(=O)(=O)c3ccccc3)C(=O)CCC2[C@@H]1O
InChIInChI=1S/C17H20O4S/c1-11-9-14-13(17(11)19)7-8-16(18)15(14)10-22(20,21)12-5-3-2-4-6-12/h2-6,11,13,17,19H,7-10H2,1H3/t11?,13?,17-/m1/s1
InChIKeyVHCAWKXQYSMQQP-FWXSHLFISA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-4-(benzenesulfonylmethyl)-1-hydroxy-2-methyl-1,2,3,6,7,7a-hexahydroinden-5-one?
The IUPAC name of (1R)-4-(benzenesulfonylmethyl)-1-hydroxy-2-methyl-1,2,3,6,7,7a-hexahydroinden-5-one (CID 70619751) is (1R)-4-(benzenesulfonylmethyl)-1-hydroxy-2-methyl-1,2,3,6,7,7a-hexahydroinden-5-one.
What is the SMILES notation for (1R)-4-(benzenesulfonylmethyl)-1-hydroxy-2-methyl-1,2,3,6,7,7a-hexahydroinden-5-one?
The canonical SMILES for (1R)-4-(benzenesulfonylmethyl)-1-hydroxy-2-methyl-1,2,3,6,7,7a-hexahydroinden-5-one is CC1CC2=C(CS(=O)(=O)c3ccccc3)C(=O)CCC2[C@@H]1O.
What is the InChIKey of (1R)-4-(benzenesulfonylmethyl)-1-hydroxy-2-methyl-1,2,3,6,7,7a-hexahydroinden-5-one?
The InChIKey is VHCAWKXQYSMQQP-FWXSHLFISA-N. The full InChI is InChI=1S/C17H20O4S/c1-11-9-14-13(17(11)19)7-8-16(18)15(14)10-22(20,21)12-5-3-2-4-6-12/h2-6,11,13,17,19H,7-10H2,1H3/t11?,13?,17-/m1/s1.
What are the key properties of (1R)-4-(benzenesulfonylmethyl)-1-hydroxy-2-methyl-1,2,3,6,7,7a-hexahydroinden-5-one?
(1R)-4-(benzenesulfonylmethyl)-1-hydroxy-2-methyl-1,2,3,6,7,7a-hexahydroinden-5-one has a molecular weight of 320.41 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-(benzenesulfonylmethyl)-1-hydroxy-2-methyl-1,2,3,6,7,7a-hexahydroinden-5-one is sourced from PubChem (CID 70619751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).