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

C18H24O4S — CID 91346939

IUPAC(1'R,4'R,7'S)-7'-(benzenesulfonylmethyl)-1',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]
SMILESC[C@]1(CS(=O)(=O)c2ccccc2)[C@@H]2CC[C@@]1(C)C1(C2)OCCO1
InChIInChI=1S/C18H24O4S/c1-16(13-23(19,20)15-6-4-3-5-7-15)14-8-9-17(16,2)18(12-14)21-10-11-22-18/h3-7,14H,8-13H2,1-2H3/t14-,16+,17-/m1/s1
InChIKeyIAPKFWPLISRJJF-HYVNUMGLSA-N
MW336.45 g/mol
LogP3.03
Rot. Bonds3

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

(1'R,4'R,7'S)-7'-(benzenesulfonylmethyl)-1',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane] (PubChem CID 91346939) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is (1'R,4'R,7'S)-7'-(benzenesulfonylmethyl)-1',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane].

Molecular Properties

Compound Name(1'R,4'R,7'S)-7'-(benzenesulfonylmethyl)-1',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]
PubChem CID91346939
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Name(1'R,4'R,7'S)-7'-(benzenesulfonylmethyl)-1',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]
SMILESC[C@]1(CS(=O)(=O)c2ccccc2)[C@@H]2CC[C@@]1(C)C1(C2)OCCO1
InChIInChI=1S/C18H24O4S/c1-16(13-23(19,20)15-6-4-3-5-7-15)14-8-9-17(16,2)18(12-14)21-10-11-22-18/h3-7,14H,8-13H2,1-2H3/t14-,16+,17-/m1/s1
InChIKeyIAPKFWPLISRJJF-HYVNUMGLSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1'R,4'R,7'S)-7'-(benzenesulfonylmethyl)-1',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane] with MolForge

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Related Compounds

1-[(1'S,4'R)-4-(benzenesulfonylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
CID 399377
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] buta-2,3-dienoate
CID 49788827
[(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
2-[(4R)-2-(benzenesulfonyl)-4-[(5R)-8-ethoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentyl]-2-methyl-1,3-dioxolane
CID 135050319
Bicyclo[2.2.1]heptane-2-methanol, 6,6-ethylenedioxy-, p-toluenesulfonate
CID 607934
7-(Benzenesulfonyl)-6,8,8-trimethyl-1,4-dioxaspiro[4.5]decane
CID 20653358
(2R)-1-(benzenesulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 67921091
CID 147390045
CID 147390045
(1'S,3'E,8'E,12'E,15'S)-6'-(benzenesulfonyl)-4',8',12',15'-tetramethylspiro[1,3-dioxolane-2,16'-bicyclo[13.3.0]octadeca-3,8,12-triene]-5'-ol
CID 10896551
(1R,2R,3R,4R)-3-(benzenesulfonylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 10902923

Frequently Asked Questions

What is the IUPAC name of (1'R,4'R,7'S)-7'-(benzenesulfonylmethyl)-1',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]?
The IUPAC name of (1'R,4'R,7'S)-7'-(benzenesulfonylmethyl)-1',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane] (CID 91346939) is (1'R,4'R,7'S)-7'-(benzenesulfonylmethyl)-1',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane].
What is the SMILES notation for (1'R,4'R,7'S)-7'-(benzenesulfonylmethyl)-1',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]?
The canonical SMILES for (1'R,4'R,7'S)-7'-(benzenesulfonylmethyl)-1',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane] is C[C@]1(CS(=O)(=O)c2ccccc2)[C@@H]2CC[C@@]1(C)C1(C2)OCCO1.
What is the InChIKey of (1'R,4'R,7'S)-7'-(benzenesulfonylmethyl)-1',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]?
The InChIKey is IAPKFWPLISRJJF-HYVNUMGLSA-N. The full InChI is InChI=1S/C18H24O4S/c1-16(13-23(19,20)15-6-4-3-5-7-15)14-8-9-17(16,2)18(12-14)21-10-11-22-18/h3-7,14H,8-13H2,1-2H3/t14-,16+,17-/m1/s1.
What are the key properties of (1'R,4'R,7'S)-7'-(benzenesulfonylmethyl)-1',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]?
(1'R,4'R,7'S)-7'-(benzenesulfonylmethyl)-1',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane] has a molecular weight of 336.45 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4'R,7'S)-7'-(benzenesulfonylmethyl)-1',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 91346939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).