(1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol

C19H28O3S — CID 159978891

IUPAC(1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol
SMILESC[C@H](CS(=O)(=O)c1ccccc1)[C@]1(O)CC[C@@H]2CCCC[C@]21C
InChIInChI=1S/C19H28O3S/c1-15(14-23(21,22)17-9-4-3-5-10-17)19(20)13-11-16-8-6-7-12-18(16,19)2/h3-5,9-10,15-16,20H,6-8,11-14H2,1-2H3/t15-,16+,18-,19-/m1/s1
InChIKeyOFMWMMVESAYBMT-UKBAYJJMSA-N
MW336.50 g/mol
LogP3.82
Rot. Bonds4

About (1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol

(1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol (PubChem CID 159978891) has the molecular formula C19H28O3S and a molecular weight of 336.50 g/mol. Its IUPAC name is (1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol.

Molecular Properties

Compound Name(1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol
PubChem CID159978891
Molecular FormulaC19H28O3S
Molecular Weight336.50 g/mol
Exact Mass336.18
IUPAC Name(1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol
SMILESC[C@H](CS(=O)(=O)c1ccccc1)[C@]1(O)CC[C@@H]2CCCC[C@]21C
InChIInChI=1S/C19H28O3S/c1-15(14-23(21,22)17-9-4-3-5-10-17)19(20)13-11-16-8-6-7-12-18(16,19)2/h3-5,9-10,15-16,20H,6-8,11-14H2,1-2H3/t15-,16+,18-,19-/m1/s1
InChIKeyOFMWMMVESAYBMT-UKBAYJJMSA-N
XLogP3.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol?
The IUPAC name of (1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol (CID 159978891) is (1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol.
What is the SMILES notation for (1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol?
The canonical SMILES for (1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol is C[C@H](CS(=O)(=O)c1ccccc1)[C@]1(O)CC[C@@H]2CCCC[C@]21C.
What is the InChIKey of (1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol?
The InChIKey is OFMWMMVESAYBMT-UKBAYJJMSA-N. The full InChI is InChI=1S/C19H28O3S/c1-15(14-23(21,22)17-9-4-3-5-10-17)19(20)13-11-16-8-6-7-12-18(16,19)2/h3-5,9-10,15-16,20H,6-8,11-14H2,1-2H3/t15-,16+,18-,19-/m1/s1.
What are the key properties of (1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol?
(1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol has a molecular weight of 336.50 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol is sourced from PubChem (CID 159978891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).