(1R,2S,4S,6R)-4-(benzenesulfonyl)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonane

C14H16O5S — CID 10085921

IUPAC(1R,2S,4S,6R)-4-(benzenesulfonyl)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonane
SMILESCC1(C)O[C@@H]2[C@@H](C[C@@]3(S(=O)(=O)c4ccccc4)O[C@@H]23)O1
InChIInChI=1S/C14H16O5S/c1-13(2)17-10-8-14(12(19-14)11(10)18-13)20(15,16)9-6-4-3-5-7-9/h3-7,10-12H,8H2,1-2H3/t10-,11-,12+,14+/m1/s1
InChIKeyBRPMJZVPGOHHKZ-NMKXLXIOSA-N
MW296.34 g/mol
LogP1.48
Rot. Bonds2

About (1R,2S,4S,6R)-4-(benzenesulfonyl)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonane

(1R,2S,4S,6R)-4-(benzenesulfonyl)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonane (PubChem CID 10085921) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is (1R,2S,4S,6R)-4-(benzenesulfonyl)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonane.

Molecular Properties

Compound Name(1R,2S,4S,6R)-4-(benzenesulfonyl)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonane
PubChem CID10085921
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Name(1R,2S,4S,6R)-4-(benzenesulfonyl)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonane
SMILESCC1(C)O[C@@H]2[C@@H](C[C@@]3(S(=O)(=O)c4ccccc4)O[C@@H]23)O1
InChIInChI=1S/C14H16O5S/c1-13(2)17-10-8-14(12(19-14)11(10)18-13)20(15,16)9-6-4-3-5-7-9/h3-7,10-12H,8H2,1-2H3/t10-,11-,12+,14+/m1/s1
InChIKeyBRPMJZVPGOHHKZ-NMKXLXIOSA-N
XLogP1.48
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 11449388
(1R,2R,4R,6R)-4-(benzenesulfonyl)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonane
CID 11483326
(2R,6R)-7-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decane
CID 21784747
(3aS,4R,5R,6aR)-5-(benzenesulfonyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 101269407
(1S,2R,6R,7R)-7-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decane
CID 10616110
(4R)-4-[(2S,3S)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 10891377
(4R)-4-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 10968045
(1S,2R,6R,8R,11R)-11-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 16719814
(1R,2R,6R,7S)-7-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decane
CID 21598541
(1R,2R,7S)-7-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decane
CID 21858362
(1S,2R,6R,8R)-11-(benzenesulfonylmethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 101024039
(3aR,4S,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101180794

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6R)-4-(benzenesulfonyl)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonane?
The IUPAC name of (1R,2S,4S,6R)-4-(benzenesulfonyl)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonane (CID 10085921) is (1R,2S,4S,6R)-4-(benzenesulfonyl)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonane.
What is the SMILES notation for (1R,2S,4S,6R)-4-(benzenesulfonyl)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonane?
The canonical SMILES for (1R,2S,4S,6R)-4-(benzenesulfonyl)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonane is CC1(C)O[C@@H]2[C@@H](C[C@@]3(S(=O)(=O)c4ccccc4)O[C@@H]23)O1.
What is the InChIKey of (1R,2S,4S,6R)-4-(benzenesulfonyl)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonane?
The InChIKey is BRPMJZVPGOHHKZ-NMKXLXIOSA-N. The full InChI is InChI=1S/C14H16O5S/c1-13(2)17-10-8-14(12(19-14)11(10)18-13)20(15,16)9-6-4-3-5-7-9/h3-7,10-12H,8H2,1-2H3/t10-,11-,12+,14+/m1/s1.
What are the key properties of (1R,2S,4S,6R)-4-(benzenesulfonyl)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonane?
(1R,2S,4S,6R)-4-(benzenesulfonyl)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonane has a molecular weight of 296.34 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,6R)-4-(benzenesulfonyl)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonane is sourced from PubChem (CID 10085921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).