(3aS,4R,5R,6aR)-5-(benzenesulfonyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

C14H18O5S — CID 101269407

IUPAC(3aS,4R,5R,6aR)-5-(benzenesulfonyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@H]2[C@@H](O)[C@H](S(=O)(=O)c3ccccc3)C[C@H]2O1
InChIInChI=1S/C14H18O5S/c1-14(2)18-10-8-11(12(15)13(10)19-14)20(16,17)9-6-4-3-5-7-9/h3-7,10-13,15H,8H2,1-2H3/t10-,11-,12+,13-/m1/s1
InChIKeyDBNFNYAZHFVWFU-FVCCEPFGSA-N
MW298.36 g/mol
LogP1.11
Rot. Bonds2

About (3aS,4R,5R,6aR)-5-(benzenesulfonyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

(3aS,4R,5R,6aR)-5-(benzenesulfonyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (PubChem CID 101269407) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is (3aS,4R,5R,6aR)-5-(benzenesulfonyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aS,4R,5R,6aR)-5-(benzenesulfonyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
PubChem CID101269407
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name(3aS,4R,5R,6aR)-5-(benzenesulfonyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@H]2[C@@H](O)[C@H](S(=O)(=O)c3ccccc3)C[C@H]2O1
InChIInChI=1S/C14H18O5S/c1-14(2)18-10-8-11(12(15)13(10)19-14)20(16,17)9-6-4-3-5-7-9/h3-7,10-13,15H,8H2,1-2H3/t10-,11-,12+,13-/m1/s1
InChIKeyDBNFNYAZHFVWFU-FVCCEPFGSA-N
XLogP1.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol
CID 127028585
(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,3S,4R,5R)-2-(benzenesulfonyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 91597627
4,4-Ethylenedioxy-3-phenylsulfonylcyclopentan-1-ol
CID 129746209
(3aR,5S,6S,7aS)-5-(benzenesulfinyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 134882902
(2,2-Dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methanol
CID 599222
[(3aR,4R,6R,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 11142024
(3aS,4S,6R,6aS)-4-(benzenesulfonyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 21607919
[(4R,6R,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 21858363
Phenyl 2,3-O-(1-methylethylidene)-1-thiopentofuranoside
CID 91726189
(5S,6R,6aR)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 54137654

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6aR)-5-(benzenesulfonyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aS,4R,5R,6aR)-5-(benzenesulfonyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (CID 101269407) is (3aS,4R,5R,6aR)-5-(benzenesulfonyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aS,4R,5R,6aR)-5-(benzenesulfonyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aS,4R,5R,6aR)-5-(benzenesulfonyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is CC1(C)O[C@H]2[C@@H](O)[C@H](S(=O)(=O)c3ccccc3)C[C@H]2O1.
What is the InChIKey of (3aS,4R,5R,6aR)-5-(benzenesulfonyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is DBNFNYAZHFVWFU-FVCCEPFGSA-N. The full InChI is InChI=1S/C14H18O5S/c1-14(2)18-10-8-11(12(15)13(10)19-14)20(16,17)9-6-4-3-5-7-9/h3-7,10-13,15H,8H2,1-2H3/t10-,11-,12+,13-/m1/s1.
What are the key properties of (3aS,4R,5R,6aR)-5-(benzenesulfonyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
(3aS,4R,5R,6aR)-5-(benzenesulfonyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 298.36 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6aR)-5-(benzenesulfonyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 101269407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).