(3R,3aR)-7-(benzenesulfonylmethyl)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene

C21H30O3S — CID 57008308

IUPAC(3R,3aR)-7-(benzenesulfonylmethyl)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene
SMILESCC(C)(C)O[C@@H]1CCC2=C(CS(=O)(=O)c3ccccc3)CCC[C@]21C
InChIInChI=1S/C21H30O3S/c1-20(2,3)24-19-13-12-18-16(9-8-14-21(18,19)4)15-25(22,23)17-10-6-5-7-11-17/h5-7,10-11,19H,8-9,12-15H2,1-4H3/t19-,21-/m1/s1
InChIKeyNYLPLZZRMYNWDM-TZIWHRDSSA-N
MW362.53 g/mol
LogP4.92
Rot. Bonds4

About (3R,3aR)-7-(benzenesulfonylmethyl)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene

(3R,3aR)-7-(benzenesulfonylmethyl)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene (PubChem CID 57008308) has the molecular formula C21H30O3S and a molecular weight of 362.53 g/mol. Its IUPAC name is (3R,3aR)-7-(benzenesulfonylmethyl)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene.

Molecular Properties

Compound Name(3R,3aR)-7-(benzenesulfonylmethyl)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene
PubChem CID57008308
Molecular FormulaC21H30O3S
Molecular Weight362.53 g/mol
Exact Mass362.19
IUPAC Name(3R,3aR)-7-(benzenesulfonylmethyl)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene
SMILESCC(C)(C)O[C@@H]1CCC2=C(CS(=O)(=O)c3ccccc3)CCC[C@]21C
InChIInChI=1S/C21H30O3S/c1-20(2,3)24-19-13-12-18-16(9-8-14-21(18,19)4)15-25(22,23)17-10-6-5-7-11-17/h5-7,10-11,19H,8-9,12-15H2,1-4H3/t19-,21-/m1/s1
InChIKeyNYLPLZZRMYNWDM-TZIWHRDSSA-N
XLogP4.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.53
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3R,3aR)-7-(benzenesulfonylmethyl)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene?
The IUPAC name of (3R,3aR)-7-(benzenesulfonylmethyl)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene (CID 57008308) is (3R,3aR)-7-(benzenesulfonylmethyl)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene.
What is the SMILES notation for (3R,3aR)-7-(benzenesulfonylmethyl)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene?
The canonical SMILES for (3R,3aR)-7-(benzenesulfonylmethyl)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene is CC(C)(C)O[C@@H]1CCC2=C(CS(=O)(=O)c3ccccc3)CCC[C@]21C.
What is the InChIKey of (3R,3aR)-7-(benzenesulfonylmethyl)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene?
The InChIKey is NYLPLZZRMYNWDM-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H30O3S/c1-20(2,3)24-19-13-12-18-16(9-8-14-21(18,19)4)15-25(22,23)17-10-6-5-7-11-17/h5-7,10-11,19H,8-9,12-15H2,1-4H3/t19-,21-/m1/s1.
What are the key properties of (3R,3aR)-7-(benzenesulfonylmethyl)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene?
(3R,3aR)-7-(benzenesulfonylmethyl)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene has a molecular weight of 362.53 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR)-7-(benzenesulfonylmethyl)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene is sourced from PubChem (CID 57008308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).