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

C19H28O3S — CID 10711936

IUPAC(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C19H28O3S/c1-14(13-23(21,22)15-7-4-3-5-8-15)16-10-11-17-18(20)9-6-12-19(16,17)2/h3-5,7-8,14,16-18,20H,6,9-13H2,1-2H3/t14-,16-,17+,18+,19-/m1/s1
InChIKeyABCWTBVRNAKSES-GYFISPQKSA-N
MW336.50 g/mol
LogP3.67
Rot. Bonds4

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

(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 10711936) has the molecular formula C19H28O3S and a molecular weight of 336.50 g/mol. Its IUPAC name is (1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID10711936
Molecular FormulaC19H28O3S
Molecular Weight336.50 g/mol
Exact Mass336.18
IUPAC Name(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C19H28O3S/c1-14(13-23(21,22)15-7-4-3-5-8-15)16-10-11-17-18(20)9-6-12-19(16,17)2/h3-5,7-8,14,16-18,20H,6,9-13H2,1-2H3/t14-,16-,17+,18+,19-/m1/s1
InChIKeyABCWTBVRNAKSES-GYFISPQKSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 10711936) is (1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for (1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is C[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C.
What is the InChIKey of (1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is ABCWTBVRNAKSES-GYFISPQKSA-N. The full InChI is InChI=1S/C19H28O3S/c1-14(13-23(21,22)15-7-4-3-5-8-15)16-10-11-17-18(20)9-6-12-19(16,17)2/h3-5,7-8,14,16-18,20H,6,9-13H2,1-2H3/t14-,16-,17+,18+,19-/m1/s1.
What are the key properties of (1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 336.50 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 10711936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).