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

C21H32O3S — CID 59886619

IUPAC(1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC[C@H](CCCS(=O)(=O)c1ccccc1)[C@H]1CCC2C(O)CCC[C@@]21C
InChIInChI=1S/C21H32O3S/c1-16(8-7-15-25(23,24)17-9-4-3-5-10-17)18-12-13-19-20(22)11-6-14-21(18,19)2/h3-5,9-10,16,18-20,22H,6-8,11-15H2,1-2H3/t16-,18-,19?,20?,21-/m1/s1
InChIKeyVTRIVIATRGKDTB-LHXQDIIJSA-N
MW364.55 g/mol
LogP4.45
Rot. Bonds6

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

(1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 59886619) has the molecular formula C21H32O3S and a molecular weight of 364.55 g/mol. Its IUPAC name is (1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID59886619
Molecular FormulaC21H32O3S
Molecular Weight364.55 g/mol
Exact Mass364.21
IUPAC Name(1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC[C@H](CCCS(=O)(=O)c1ccccc1)[C@H]1CCC2C(O)CCC[C@@]21C
InChIInChI=1S/C21H32O3S/c1-16(8-7-15-25(23,24)17-9-4-3-5-10-17)18-12-13-19-20(22)11-6-14-21(18,19)2/h3-5,9-10,16,18-20,22H,6-8,11-15H2,1-2H3/t16-,18-,19?,20?,21-/m1/s1
InChIKeyVTRIVIATRGKDTB-LHXQDIIJSA-N
XLogP4.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 59886619) is (1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for (1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is C[C@H](CCCS(=O)(=O)c1ccccc1)[C@H]1CCC2C(O)CCC[C@@]21C.
What is the InChIKey of (1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is VTRIVIATRGKDTB-LHXQDIIJSA-N. The full InChI is InChI=1S/C21H32O3S/c1-16(8-7-15-25(23,24)17-9-4-3-5-10-17)18-12-13-19-20(22)11-6-14-21(18,19)2/h3-5,9-10,16,18-20,22H,6-8,11-15H2,1-2H3/t16-,18-,19?,20?,21-/m1/s1.
What are the key properties of (1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 364.55 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 59886619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).