benzyl (3aS,4R,7S,7aS)-2,2,7-trimethyl-4-(4-methylphenyl)sulfonyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-6-carboxylate

C23H27NO7S — CID 11155435

IUPACbenzyl (3aS,4R,7S,7aS)-2,2,7-trimethyl-4-(4-methylphenyl)sulfonyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-6-carboxylate
SMILESCc1ccc(S(=O)(=O)[C@H]2ON(C(=O)OCc3ccccc3)[C@@H](C)[C@@H]3OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C23H27NO7S/c1-15-10-12-18(13-11-15)32(26,27)21-20-19(29-23(3,4)30-20)16(2)24(31-21)22(25)28-14-17-8-6-5-7-9-17/h5-13,16,19-21H,14H2,1-4H3/t16-,19-,20-,21+/m0/s1
InChIKeyQAAIVRMYNVGISH-LRGNLBRXSA-N
MW461.54 g/mol
LogP3.59
Rot. Bonds4

About benzyl (3aS,4R,7S,7aS)-2,2,7-trimethyl-4-(4-methylphenyl)sulfonyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-6-carboxylate

benzyl (3aS,4R,7S,7aS)-2,2,7-trimethyl-4-(4-methylphenyl)sulfonyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-6-carboxylate (PubChem CID 11155435) has the molecular formula C23H27NO7S and a molecular weight of 461.54 g/mol. Its IUPAC name is benzyl (3aS,4R,7S,7aS)-2,2,7-trimethyl-4-(4-methylphenyl)sulfonyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-6-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,4R,7S,7aS)-2,2,7-trimethyl-4-(4-methylphenyl)sulfonyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-6-carboxylate
PubChem CID11155435
Molecular FormulaC23H27NO7S
Molecular Weight461.54 g/mol
Exact Mass461.15
IUPAC Namebenzyl (3aS,4R,7S,7aS)-2,2,7-trimethyl-4-(4-methylphenyl)sulfonyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-6-carboxylate
SMILESCc1ccc(S(=O)(=O)[C@H]2ON(C(=O)OCc3ccccc3)[C@@H](C)[C@@H]3OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C23H27NO7S/c1-15-10-12-18(13-11-15)32(26,27)21-20-19(29-23(3,4)30-20)16(2)24(31-21)22(25)28-14-17-8-6-5-7-9-17/h5-13,16,19-21H,14H2,1-4H3/t16-,19-,20-,21+/m0/s1
InChIKeyQAAIVRMYNVGISH-LRGNLBRXSA-N
XLogP3.59
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl (3aS,4R,7S,7aS)-2,2,7-trimethyl-4-(4-methylphenyl)sulfonyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,4R,7S,7aS)-2,2,7-trimethyl-4-(4-methylphenyl)sulfonyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-6-carboxylate?
The IUPAC name of benzyl (3aS,4R,7S,7aS)-2,2,7-trimethyl-4-(4-methylphenyl)sulfonyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-6-carboxylate (CID 11155435) is benzyl (3aS,4R,7S,7aS)-2,2,7-trimethyl-4-(4-methylphenyl)sulfonyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-6-carboxylate.
What is the SMILES notation for benzyl (3aS,4R,7S,7aS)-2,2,7-trimethyl-4-(4-methylphenyl)sulfonyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-6-carboxylate?
The canonical SMILES for benzyl (3aS,4R,7S,7aS)-2,2,7-trimethyl-4-(4-methylphenyl)sulfonyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-6-carboxylate is Cc1ccc(S(=O)(=O)[C@H]2ON(C(=O)OCc3ccccc3)[C@@H](C)[C@@H]3OC(C)(C)O[C@@H]32)cc1.
What is the InChIKey of benzyl (3aS,4R,7S,7aS)-2,2,7-trimethyl-4-(4-methylphenyl)sulfonyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-6-carboxylate?
The InChIKey is QAAIVRMYNVGISH-LRGNLBRXSA-N. The full InChI is InChI=1S/C23H27NO7S/c1-15-10-12-18(13-11-15)32(26,27)21-20-19(29-23(3,4)30-20)16(2)24(31-21)22(25)28-14-17-8-6-5-7-9-17/h5-13,16,19-21H,14H2,1-4H3/t16-,19-,20-,21+/m0/s1.
What are the key properties of benzyl (3aS,4R,7S,7aS)-2,2,7-trimethyl-4-(4-methylphenyl)sulfonyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-6-carboxylate?
benzyl (3aS,4R,7S,7aS)-2,2,7-trimethyl-4-(4-methylphenyl)sulfonyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-6-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,4R,7S,7aS)-2,2,7-trimethyl-4-(4-methylphenyl)sulfonyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-6-carboxylate is sourced from PubChem (CID 11155435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).