(1R,2R,3R,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

C17H24O3S — CID 10902923

IUPAC(1R,2R,3R,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24O3S/c1-16(2)14-9-10-17(16,3)15(18)13(14)11-21(19,20)12-7-5-4-6-8-12/h4-8,13-15,18H,9-11H2,1-3H3/t13-,14-,15-,17+/m1/s1
InChIKeyVSZCTGZJTJKHBY-ANQUJSFKSA-N
MW308.44 g/mol
LogP2.89
Rot. Bonds3

About (1R,2R,3R,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

(1R,2R,3R,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 10902923) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID10902923
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name(1R,2R,3R,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24O3S/c1-16(2)14-9-10-17(16,3)15(18)13(14)11-21(19,20)12-7-5-4-6-8-12/h4-8,13-15,18H,9-11H2,1-3H3/t13-,14-,15-,17+/m1/s1
InChIKeyVSZCTGZJTJKHBY-ANQUJSFKSA-N
XLogP2.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2R,3R,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol with MolForge

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Related Compounds

(5S)-5-[(1R,3aS,4R,5R,7aS)-4-ethyl-7a-methyl-5-(6,6,6-trifluorohexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-(benzenesulfonyl)-1,1,1-trifluorohexan-2-ol
CID 134451761
(1S,2S,5R,6S,9S,10R,13S)-5-[(2S)-1-(benzenesulfonyl)propan-2-yl]-6,10-dimethyl-13-(trifluoromethyl)tetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol
CID 169816577
(2R,5S)-5-[(1R,3aS,4R,5S,7aS)-4-ethyl-7a-methyl-5-(6,6,6-trifluoro-2-methylhexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-(benzenesulfonyl)hexan-2-ol
CID 169817093
(1S,2S,5R,6S,9S,10R,13R)-5-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-2-yl]-13-fluoro-6,10,14-trimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol
CID 170249204
p-Tolylsulfonic acid, 1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl ester
CID 557116
(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
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] buta-2,3-dienoate
CID 49788827
(1R,4R,7S)-1,7-Dimethyl-7-(phenylsulfonylmethyl)spiro[bicyclo[2.2.1]heptane-2,2'-1,3-dioxolane]
CID 91346939
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienoate
CID 102212824
(+)-(1s)-10-Phenylsulfonylisobornyl buta-2,3-dienoate
CID 129838116
(-)-(1r)-10-Phenylsulfonylisobornyl buta-2,3-dienoate
CID 129838156
(1S,4R)-2-[1-(N-methyl-S-phenylsulfonimidoyl)ethyl]bicyclo[2.2.1]heptan-2-ol
CID 134886734

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2R,3R,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 10902923) is (1R,2R,3R,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2R,3R,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2R,3R,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2CS(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,2R,3R,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is VSZCTGZJTJKHBY-ANQUJSFKSA-N. The full InChI is InChI=1S/C17H24O3S/c1-16(2)14-9-10-17(16,3)15(18)13(14)11-21(19,20)12-7-5-4-6-8-12/h4-8,13-15,18H,9-11H2,1-3H3/t13-,14-,15-,17+/m1/s1.
What are the key properties of (1R,2R,3R,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
(1R,2R,3R,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 308.44 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 10902923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).