(3aS,4R,6S,6aR)-4-(benzenesulfonyl)-3-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one

C23H25NO7S — CID 10994172

IUPAC(3aS,4R,6S,6aR)-4-(benzenesulfonyl)-3-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one
SMILESCC1(C)OC[C@H]([C@H]2O[C@H](S(=O)(=O)c3ccccc3)[C@@H]3[C@H]2OC(=O)N3Cc2ccccc2)O1
InChIInChI=1S/C23H25NO7S/c1-23(2)28-14-17(31-23)19-20-18(21(29-19)32(26,27)16-11-7-4-8-12-16)24(22(25)30-20)13-15-9-5-3-6-10-15/h3-12,17-21H,13-14H2,1-2H3/t17-,18+,19-,20-,21-/m1/s1
InChIKeyRLGFQNVXCFBANK-FDKIHUSFSA-N
MW459.52 g/mol
LogP2.73
Rot. Bonds5

About (3aS,4R,6S,6aR)-4-(benzenesulfonyl)-3-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one

(3aS,4R,6S,6aR)-4-(benzenesulfonyl)-3-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one (PubChem CID 10994172) has the molecular formula C23H25NO7S and a molecular weight of 459.52 g/mol. Its IUPAC name is (3aS,4R,6S,6aR)-4-(benzenesulfonyl)-3-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,4R,6S,6aR)-4-(benzenesulfonyl)-3-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one
PubChem CID10994172
Molecular FormulaC23H25NO7S
Molecular Weight459.52 g/mol
Exact Mass459.14
IUPAC Name(3aS,4R,6S,6aR)-4-(benzenesulfonyl)-3-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one
SMILESCC1(C)OC[C@H]([C@H]2O[C@H](S(=O)(=O)c3ccccc3)[C@@H]3[C@H]2OC(=O)N3Cc2ccccc2)O1
InChIInChI=1S/C23H25NO7S/c1-23(2)28-14-17(31-23)19-20-18(21(29-19)32(26,27)16-11-7-4-8-12-16)24(22(25)30-20)13-15-9-5-3-6-10-15/h3-12,17-21H,13-14H2,1-2H3/t17-,18+,19-,20-,21-/m1/s1
InChIKeyRLGFQNVXCFBANK-FDKIHUSFSA-N
XLogP2.73
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aS,4R,6S,6aR)-4-(benzenesulfonyl)-3-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S,6aR)-4-(benzenesulfonyl)-3-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,4R,6S,6aR)-4-(benzenesulfonyl)-3-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one (CID 10994172) is (3aS,4R,6S,6aR)-4-(benzenesulfonyl)-3-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,4R,6S,6aR)-4-(benzenesulfonyl)-3-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,4R,6S,6aR)-4-(benzenesulfonyl)-3-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one is CC1(C)OC[C@H]([C@H]2O[C@H](S(=O)(=O)c3ccccc3)[C@@H]3[C@H]2OC(=O)N3Cc2ccccc2)O1.
What is the InChIKey of (3aS,4R,6S,6aR)-4-(benzenesulfonyl)-3-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one?
The InChIKey is RLGFQNVXCFBANK-FDKIHUSFSA-N. The full InChI is InChI=1S/C23H25NO7S/c1-23(2)28-14-17(31-23)19-20-18(21(29-19)32(26,27)16-11-7-4-8-12-16)24(22(25)30-20)13-15-9-5-3-6-10-15/h3-12,17-21H,13-14H2,1-2H3/t17-,18+,19-,20-,21-/m1/s1.
What are the key properties of (3aS,4R,6S,6aR)-4-(benzenesulfonyl)-3-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one?
(3aS,4R,6S,6aR)-4-(benzenesulfonyl)-3-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one has a molecular weight of 459.52 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,6aR)-4-(benzenesulfonyl)-3-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 10994172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).