[3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol

C18H24O4S — CID 117069974

IUPAC[3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol
SMILESCC1(C)OC12C1CCC2C(CS(=O)(=O)c2ccccc2)C1CO
InChIInChI=1S/C18H24O4S/c1-17(2)18(22-17)15-8-9-16(18)14(13(15)10-19)11-23(20,21)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3
InChIKeyZKAIDFYGPWHNAL-UHFFFAOYSA-N
MW336.45 g/mol
LogP2.27
Rot. Bonds4

About [3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol

[3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol (PubChem CID 117069974) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is [3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol.

Molecular Properties

Compound Name[3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol
PubChem CID117069974
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Name[3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol
SMILESCC1(C)OC12C1CCC2C(CS(=O)(=O)c2ccccc2)C1CO
InChIInChI=1S/C18H24O4S/c1-17(2)18(22-17)15-8-9-16(18)14(13(15)10-19)11-23(20,21)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3
InChIKeyZKAIDFYGPWHNAL-UHFFFAOYSA-N
XLogP2.27
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3'-(Benzenesulfonyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]
CID 71322746
(2S)-3-[(1R,2S,3S,4R)-3-(benzenesulfonylmethyl)-2-hydroxy-4-prop-2-enylcyclopentyl]propane-1,2-diol
CID 135242389
(2S)-3-[(2S,4R)-3-(benzenesulfonylmethyl)-2-hydroxy-4-prop-2-enylcyclopentyl]propane-1,2-diol
CID 135242607
(1R,2R,3R,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 10902923
[(1S,2R,3R,4S,7S)-3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol
CID 124536697
[(1S,2R,3S,4S,7S)-3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol
CID 125036915
[(1S,2S,3S,4S,7S)-3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol
CID 125036916
[(1S,2S,3R,4S,7S)-3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol
CID 125036917

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol?
The IUPAC name of [3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol (CID 117069974) is [3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol.
What is the SMILES notation for [3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol?
The canonical SMILES for [3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol is CC1(C)OC12C1CCC2C(CS(=O)(=O)c2ccccc2)C1CO.
What is the InChIKey of [3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol?
The InChIKey is ZKAIDFYGPWHNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4S/c1-17(2)18(22-17)15-8-9-16(18)14(13(15)10-19)11-23(20,21)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3.
What are the key properties of [3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol?
[3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol has a molecular weight of 336.45 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol is sourced from PubChem (CID 117069974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).