(7aS)-4-(benzenesulfonylmethyl)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

C21H30O4S — CID 22796906

IUPAC(7aS)-4-(benzenesulfonylmethyl)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCC(C)(C)OC1CC2C(CS(=O)(=O)c3ccccc3)C(=O)CC[C@@]2(C)C1
InChIInChI=1S/C21H30O4S/c1-20(2,3)25-15-12-18-17(19(22)10-11-21(18,4)13-15)14-26(23,24)16-8-6-5-7-9-16/h5-9,15,17-18H,10-14H2,1-4H3/t15?,17?,18?,21-/m0/s1
InChIKeyVTYJPGXJVPBBEM-RVVARTGISA-N
MW378.53 g/mol
LogP4.04
Rot. Bonds4

About (7aS)-4-(benzenesulfonylmethyl)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

(7aS)-4-(benzenesulfonylmethyl)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (PubChem CID 22796906) has the molecular formula C21H30O4S and a molecular weight of 378.53 g/mol. Its IUPAC name is (7aS)-4-(benzenesulfonylmethyl)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.

Molecular Properties

Compound Name(7aS)-4-(benzenesulfonylmethyl)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
PubChem CID22796906
Molecular FormulaC21H30O4S
Molecular Weight378.53 g/mol
Exact Mass378.19
IUPAC Name(7aS)-4-(benzenesulfonylmethyl)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCC(C)(C)OC1CC2C(CS(=O)(=O)c3ccccc3)C(=O)CC[C@@]2(C)C1
InChIInChI=1S/C21H30O4S/c1-20(2,3)25-15-12-18-17(19(22)10-11-21(18,4)13-15)14-26(23,24)16-8-6-5-7-9-16/h5-9,15,17-18H,10-14H2,1-4H3/t15?,17?,18?,21-/m0/s1
InChIKeyVTYJPGXJVPBBEM-RVVARTGISA-N
XLogP4.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7aS)-4-(benzenesulfonylmethyl)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The IUPAC name of (7aS)-4-(benzenesulfonylmethyl)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (CID 22796906) is (7aS)-4-(benzenesulfonylmethyl)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.
What is the SMILES notation for (7aS)-4-(benzenesulfonylmethyl)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The canonical SMILES for (7aS)-4-(benzenesulfonylmethyl)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is CC(C)(C)OC1CC2C(CS(=O)(=O)c3ccccc3)C(=O)CC[C@@]2(C)C1.
What is the InChIKey of (7aS)-4-(benzenesulfonylmethyl)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The InChIKey is VTYJPGXJVPBBEM-RVVARTGISA-N. The full InChI is InChI=1S/C21H30O4S/c1-20(2,3)25-15-12-18-17(19(22)10-11-21(18,4)13-15)14-26(23,24)16-8-6-5-7-9-16/h5-9,15,17-18H,10-14H2,1-4H3/t15?,17?,18?,21-/m0/s1.
What are the key properties of (7aS)-4-(benzenesulfonylmethyl)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
(7aS)-4-(benzenesulfonylmethyl)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one has a molecular weight of 378.53 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-4-(benzenesulfonylmethyl)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is sourced from PubChem (CID 22796906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).