(1S)-7,7-dimethyl-2-phenyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol

C29H35NO3S — CID 22842485

IUPAC(1S)-7,7-dimethyl-2-phenyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C(O)(c1ccccc1)C2
InChIInChI=1S/C29H35NO3S/c1-26(2)24-13-15-28(26,29(31,20-24)23-9-4-3-5-10-23)21-34(32,33)30-18-16-27(17-19-30)14-12-22-8-6-7-11-25(22)27/h3-12,14,24,31H,13,15-21H2,1-2H3/t24?,28-,29?/m0/s1
InChIKeyCIXYXEJAJRKIDO-QGWOHMFHSA-N
MW477.67 g/mol
LogP5.09
Rot. Bonds4

About (1S)-7,7-dimethyl-2-phenyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol

(1S)-7,7-dimethyl-2-phenyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol (PubChem CID 22842485) has the molecular formula C29H35NO3S and a molecular weight of 477.67 g/mol. Its IUPAC name is (1S)-7,7-dimethyl-2-phenyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S)-7,7-dimethyl-2-phenyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
PubChem CID22842485
Molecular FormulaC29H35NO3S
Molecular Weight477.67 g/mol
Exact Mass477.23
IUPAC Name(1S)-7,7-dimethyl-2-phenyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C(O)(c1ccccc1)C2
InChIInChI=1S/C29H35NO3S/c1-26(2)24-13-15-28(26,29(31,20-24)23-9-4-3-5-10-23)21-34(32,33)30-18-16-27(17-19-30)14-12-22-8-6-7-11-25(22)27/h3-12,14,24,31H,13,15-21H2,1-2H3/t24?,28-,29?/m0/s1
InChIKeyCIXYXEJAJRKIDO-QGWOHMFHSA-N
XLogP5.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-7,7-dimethyl-2-phenyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S)-7,7-dimethyl-2-phenyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol (CID 22842485) is (1S)-7,7-dimethyl-2-phenyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S)-7,7-dimethyl-2-phenyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S)-7,7-dimethyl-2-phenyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol is CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C(O)(c1ccccc1)C2.
What is the InChIKey of (1S)-7,7-dimethyl-2-phenyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol?
The InChIKey is CIXYXEJAJRKIDO-QGWOHMFHSA-N. The full InChI is InChI=1S/C29H35NO3S/c1-26(2)24-13-15-28(26,29(31,20-24)23-9-4-3-5-10-23)21-34(32,33)30-18-16-27(17-19-30)14-12-22-8-6-7-11-25(22)27/h3-12,14,24,31H,13,15-21H2,1-2H3/t24?,28-,29?/m0/s1.
What are the key properties of (1S)-7,7-dimethyl-2-phenyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol?
(1S)-7,7-dimethyl-2-phenyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol has a molecular weight of 477.67 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7,7-dimethyl-2-phenyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 22842485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).