(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

C19H32F2O3S — CID 10785929

IUPAC(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESC[C@H](CCC(F)(F)S(=O)(=O)C(C)(C)C)C1=CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C19H32F2O3S/c1-13(10-12-19(20,21)25(23,24)17(2,3)4)14-8-9-15-16(22)7-6-11-18(14,15)5/h8,13,15-16,22H,6-7,9-12H2,1-5H3/t13-,15+,16+,18-/m1/s1
InChIKeyVRWWOIIUYFOYBA-GRZALLJUSA-N
MW378.53 g/mol
LogP4.71
Rot. Bonds5

About (3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (PubChem CID 10785929) has the molecular formula C19H32F2O3S and a molecular weight of 378.53 g/mol. Its IUPAC name is (3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.

Molecular Properties

Compound Name(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
PubChem CID10785929
Molecular FormulaC19H32F2O3S
Molecular Weight378.53 g/mol
Exact Mass378.20
IUPAC Name(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESC[C@H](CCC(F)(F)S(=O)(=O)C(C)(C)C)C1=CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C19H32F2O3S/c1-13(10-12-19(20,21)25(23,24)17(2,3)4)14-8-9-15-16(22)7-6-11-18(14,15)5/h8,13,15-16,22H,6-7,9-12H2,1-5H3/t13-,15+,16+,18-/m1/s1
InChIKeyVRWWOIIUYFOYBA-GRZALLJUSA-N
XLogP4.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
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 (3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The IUPAC name of (3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (CID 10785929) is (3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.
What is the SMILES notation for (3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The canonical SMILES for (3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is C[C@H](CCC(F)(F)S(=O)(=O)C(C)(C)C)C1=CC[C@H]2[C@@H](O)CCC[C@]12C.
What is the InChIKey of (3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The InChIKey is VRWWOIIUYFOYBA-GRZALLJUSA-N. The full InChI is InChI=1S/C19H32F2O3S/c1-13(10-12-19(20,21)25(23,24)17(2,3)4)14-8-9-15-16(22)7-6-11-18(14,15)5/h8,13,15-16,22H,6-7,9-12H2,1-5H3/t13-,15+,16+,18-/m1/s1.
What are the key properties of (3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol has a molecular weight of 378.53 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is sourced from PubChem (CID 10785929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).