[(1S,2R,3S,4S,7S)-3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol

C18H24O4S — CID 125036915

IUPAC[(1S,2R,3S,4S,7S)-3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol
SMILESCC1(C)O[C@]12[C@H]1CC[C@H]2[C@@H](CS(=O)(=O)c2ccccc2)[C@@H]1CO
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/t13-,14-,15-,16-,18-/m0/s1
InChIKeyZKAIDFYGPWHNAL-DNCCFGNJSA-N
MW336.45 g/mol
LogP2.27
Rot. Bonds4

About [(1S,2R,3S,4S,7S)-3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol

[(1S,2R,3S,4S,7S)-3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol (PubChem CID 125036915) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is [(1S,2R,3S,4S,7S)-3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol.

Molecular Properties

Compound Name[(1S,2R,3S,4S,7S)-3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol
PubChem CID125036915
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Name[(1S,2R,3S,4S,7S)-3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol
SMILESCC1(C)O[C@]12[C@H]1CC[C@H]2[C@@H](CS(=O)(=O)c2ccccc2)[C@@H]1CO
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/t13-,14-,15-,16-,18-/m0/s1
InChIKeyZKAIDFYGPWHNAL-DNCCFGNJSA-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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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,7S)-3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol?
The IUPAC name of [(1S,2R,3S,4S,7S)-3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol (CID 125036915) is [(1S,2R,3S,4S,7S)-3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol.
What is the SMILES notation for [(1S,2R,3S,4S,7S)-3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol?
The canonical SMILES for [(1S,2R,3S,4S,7S)-3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol is CC1(C)O[C@]12[C@H]1CC[C@H]2[C@@H](CS(=O)(=O)c2ccccc2)[C@@H]1CO.
What is the InChIKey of [(1S,2R,3S,4S,7S)-3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol?
The InChIKey is ZKAIDFYGPWHNAL-DNCCFGNJSA-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/t13-,14-,15-,16-,18-/m0/s1.
What are the key properties of [(1S,2R,3S,4S,7S)-3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol?
[(1S,2R,3S,4S,7S)-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 [(1S,2R,3S,4S,7S)-3-(benzenesulfonylmethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]heptane-7,2'-oxirane]-2-yl]methanol is sourced from PubChem (CID 125036915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).