(2R,3aR,6aR)-2-[2-(benzenesulfonyl)ethyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

C14H16O6S — CID 11781927

IUPAC(2R,3aR,6aR)-2-[2-(benzenesulfonyl)ethyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESC[C@@]1(CCS(=O)(=O)c2ccccc2)O[C@@H]2COC(=O)[C@@H]2O1
InChIInChI=1S/C14H16O6S/c1-14(19-11-9-18-13(15)12(11)20-14)7-8-21(16,17)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-,14-/m1/s1
InChIKeyKDHSAOJXQMMKRR-YRGRVCCFSA-N
MW312.34 g/mol
LogP0.91
Rot. Bonds4

About (2R,3aR,6aR)-2-[2-(benzenesulfonyl)ethyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

(2R,3aR,6aR)-2-[2-(benzenesulfonyl)ethyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 11781927) has the molecular formula C14H16O6S and a molecular weight of 312.34 g/mol. Its IUPAC name is (2R,3aR,6aR)-2-[2-(benzenesulfonyl)ethyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(2R,3aR,6aR)-2-[2-(benzenesulfonyl)ethyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID11781927
Molecular FormulaC14H16O6S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Name(2R,3aR,6aR)-2-[2-(benzenesulfonyl)ethyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESC[C@@]1(CCS(=O)(=O)c2ccccc2)O[C@@H]2COC(=O)[C@@H]2O1
InChIInChI=1S/C14H16O6S/c1-14(19-11-9-18-13(15)12(11)20-14)7-8-21(16,17)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-,14-/m1/s1
InChIKeyKDHSAOJXQMMKRR-YRGRVCCFSA-N
XLogP0.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,3aR,6aR)-2-[2-(benzenesulfonyl)ethyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone
CID 14168824
(3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 11449388
(3aS,4R,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 21580009
5-(Benzenesulfonylmethyl)-1,3-dioxolan-4-one
CID 18984020
Ethyl 2-[2-methyl-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]acetate
CID 140268323
2-[4-(Benzenesulfonylmethyl)-2-methyl-1,3-dioxolan-2-yl]acetic acid
CID 140268325
dimethyl (4S,5S)-2-(benzenesulfonylmethyl)-1,3-dioxolane-4,5-dicarboxylate
CID 11221623
(2-Oxooxolan-3-yl) 3-(benzenesulfonyl)propanoate
CID 45354488
(2R,5S)-5-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-one
CID 54672474
2-Oxo-3-(phenylsulfanyl)oxolane-3,4-diyl diacetate
CID 71347631
(3aR,4S,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101180794
dimethyl (4R,5R)-2-(benzenesulfonylmethyl)-1,3-dioxolane-4,5-dicarboxylate
CID 102505797

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-2-[2-(benzenesulfonyl)ethyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (2R,3aR,6aR)-2-[2-(benzenesulfonyl)ethyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 11781927) is (2R,3aR,6aR)-2-[2-(benzenesulfonyl)ethyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (2R,3aR,6aR)-2-[2-(benzenesulfonyl)ethyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (2R,3aR,6aR)-2-[2-(benzenesulfonyl)ethyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is C[C@@]1(CCS(=O)(=O)c2ccccc2)O[C@@H]2COC(=O)[C@@H]2O1.
What is the InChIKey of (2R,3aR,6aR)-2-[2-(benzenesulfonyl)ethyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is KDHSAOJXQMMKRR-YRGRVCCFSA-N. The full InChI is InChI=1S/C14H16O6S/c1-14(19-11-9-18-13(15)12(11)20-14)7-8-21(16,17)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-,14-/m1/s1.
What are the key properties of (2R,3aR,6aR)-2-[2-(benzenesulfonyl)ethyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(2R,3aR,6aR)-2-[2-(benzenesulfonyl)ethyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 312.34 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-2-[2-(benzenesulfonyl)ethyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 11781927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).