(1'R,5'S,7'S)-7'-(benzenesulfonyl)-1'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]

C16H20O5S — CID 10805916

IUPAC(1'R,5'S,7'S)-7'-(benzenesulfonyl)-1'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]
SMILESC[C@@]12CC3(C[C@@H](C[C@@H]1S(=O)(=O)c1ccccc1)O2)OCCO3
InChIInChI=1S/C16H20O5S/c1-15-11-16(19-7-8-20-16)10-12(21-15)9-14(15)22(17,18)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3/t12-,14+,15-/m1/s1
InChIKeySFNKRTDMOSPWBF-VHDGCEQUSA-N
MW324.40 g/mol
LogP1.91
Rot. Bonds2

About (1'R,5'S,7'S)-7'-(benzenesulfonyl)-1'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]

(1'R,5'S,7'S)-7'-(benzenesulfonyl)-1'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane] (PubChem CID 10805916) has the molecular formula C16H20O5S and a molecular weight of 324.40 g/mol. Its IUPAC name is (1'R,5'S,7'S)-7'-(benzenesulfonyl)-1'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane].

Molecular Properties

Compound Name(1'R,5'S,7'S)-7'-(benzenesulfonyl)-1'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]
PubChem CID10805916
Molecular FormulaC16H20O5S
Molecular Weight324.40 g/mol
Exact Mass324.10
IUPAC Name(1'R,5'S,7'S)-7'-(benzenesulfonyl)-1'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]
SMILESC[C@@]12CC3(C[C@@H](C[C@@H]1S(=O)(=O)c1ccccc1)O2)OCCO3
InChIInChI=1S/C16H20O5S/c1-15-11-16(19-7-8-20-16)10-12(21-15)9-14(15)22(17,18)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3/t12-,14+,15-/m1/s1
InChIKeySFNKRTDMOSPWBF-VHDGCEQUSA-N
XLogP1.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(+-)-endo-7-Ethyl-5-methyl-3-(phenylsulfonyl)-6,8-dioxa-bicyclo[3.2.1]octan
CID 366363
[(1'R,5'R,7'S)-5'-ethylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]-7'-yl]methyl 4-methylbenzenesulfonate
CID 10905817
(2S)-6-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran
CID 11327296
[4-(Benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate
CID 13265393
(1'S,5'R,8'S,9'R)-8'-(4-methylphenyl)sulfonylspiro[1,3-dioxolane-2,10'-12-oxatricyclo[7.2.1.01,5]dodecane]
CID 101270794
(2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol
CID 134878901
(2R,3S,5R)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-(1-methoxyethyl)-3-methyloxolane
CID 134973582
(5aR,8S,8aR)-8-(benzenesulfonyl)-8a-methoxy-2,3,4,5,5a,8-hexahydrocyclopenta[b]oxepine
CID 139121021
[(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methyl hypoiodite
CID 178184719
9-(4-Fluorophenyl)sulfonyl-2,6-dioxaspiro[4.5]decane
CID 79922796
9-(2-Fluorophenyl)sulfonyl-2,6-dioxaspiro[4.5]decane
CID 79923445
9-(3-Fluorophenyl)sulfonyl-2,6-dioxaspiro[4.5]decane
CID 80060250

Frequently Asked Questions

What is the IUPAC name of (1'R,5'S,7'S)-7'-(benzenesulfonyl)-1'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]?
The IUPAC name of (1'R,5'S,7'S)-7'-(benzenesulfonyl)-1'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane] (CID 10805916) is (1'R,5'S,7'S)-7'-(benzenesulfonyl)-1'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane].
What is the SMILES notation for (1'R,5'S,7'S)-7'-(benzenesulfonyl)-1'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]?
The canonical SMILES for (1'R,5'S,7'S)-7'-(benzenesulfonyl)-1'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane] is C[C@@]12CC3(C[C@@H](C[C@@H]1S(=O)(=O)c1ccccc1)O2)OCCO3.
What is the InChIKey of (1'R,5'S,7'S)-7'-(benzenesulfonyl)-1'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]?
The InChIKey is SFNKRTDMOSPWBF-VHDGCEQUSA-N. The full InChI is InChI=1S/C16H20O5S/c1-15-11-16(19-7-8-20-16)10-12(21-15)9-14(15)22(17,18)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3/t12-,14+,15-/m1/s1.
What are the key properties of (1'R,5'S,7'S)-7'-(benzenesulfonyl)-1'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]?
(1'R,5'S,7'S)-7'-(benzenesulfonyl)-1'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane] has a molecular weight of 324.40 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'S,7'S)-7'-(benzenesulfonyl)-1'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane] is sourced from PubChem (CID 10805916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).