benzyl (3aS,6R,7S,7aR)-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-(oxan-2-yloxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-6-carboxylate

C28H35NO9S — CID 58866162

IUPACbenzyl (3aS,6R,7S,7aR)-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-(oxan-2-yloxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-6-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3OC(C)(C)O[C@H]3[C@@H](OC3CCCCO3)[C@@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H35NO9S/c1-28(2)37-22-17-29(39(31,32)21-14-12-20(33-3)13-15-21)24(27(30)35-18-19-9-5-4-6-10-19)26(25(22)38-28)36-23-11-7-8-16-34-23/h4-6,9-10,12-15,22-26H,7-8,11,16-18H2,1-3H3/t22-,23?,24+,25+,26-/m0/s1
InChIKeyUMCNPJVQZMNKPX-IQPFPUIDSA-N
MW561.65 g/mol
LogP3.24
Rot. Bonds8

About benzyl (3aS,6R,7S,7aR)-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-(oxan-2-yloxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-6-carboxylate

benzyl (3aS,6R,7S,7aR)-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-(oxan-2-yloxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-6-carboxylate (PubChem CID 58866162) has the molecular formula C28H35NO9S and a molecular weight of 561.65 g/mol. Its IUPAC name is benzyl (3aS,6R,7S,7aR)-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-(oxan-2-yloxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,6R,7S,7aR)-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-(oxan-2-yloxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-6-carboxylate
PubChem CID58866162
Molecular FormulaC28H35NO9S
Molecular Weight561.65 g/mol
Exact Mass561.20
IUPAC Namebenzyl (3aS,6R,7S,7aR)-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-(oxan-2-yloxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-6-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3OC(C)(C)O[C@H]3[C@@H](OC3CCCCO3)[C@@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H35NO9S/c1-28(2)37-22-17-29(39(31,32)21-14-12-20(33-3)13-15-21)24(27(30)35-18-19-9-5-4-6-10-19)26(25(22)38-28)36-23-11-7-8-16-34-23/h4-6,9-10,12-15,22-26H,7-8,11,16-18H2,1-3H3/t22-,23?,24+,25+,26-/m0/s1
InChIKeyUMCNPJVQZMNKPX-IQPFPUIDSA-N
XLogP3.24
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze benzyl (3aS,6R,7S,7aR)-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-(oxan-2-yloxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-6-carboxylate with MolForge

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Related Compounds

(3aS,4R,7R,7aS)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 58866129
(3aS,4R,7R,7aR)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 58866156
[(3aR,4R,7S,7aR)-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-4-(phenylmethoxycarbamoyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] trifluoromethanesulfonate
CID 87821884
(3aS,4R,7R,7aR)-N,7-dihydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 58866164
benzyl (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-1,3-diazinane-4-carboxylate
CID 15896001
benzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11363289
benzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate
CID 15977501
(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 10723907
benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
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1-(4-methoxyphenyl)sulfonyl-N'-(2-phenylacetyl)pyrrolidine-2-carbohydrazide
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CID 54439027

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,6R,7S,7aR)-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-(oxan-2-yloxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of benzyl (3aS,6R,7S,7aR)-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-(oxan-2-yloxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-6-carboxylate (CID 58866162) is benzyl (3aS,6R,7S,7aR)-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-(oxan-2-yloxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for benzyl (3aS,6R,7S,7aR)-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-(oxan-2-yloxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for benzyl (3aS,6R,7S,7aR)-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-(oxan-2-yloxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-6-carboxylate is COc1ccc(S(=O)(=O)N2C[C@@H]3OC(C)(C)O[C@H]3[C@@H](OC3CCCCO3)[C@@H]2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (3aS,6R,7S,7aR)-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-(oxan-2-yloxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-6-carboxylate?
The InChIKey is UMCNPJVQZMNKPX-IQPFPUIDSA-N. The full InChI is InChI=1S/C28H35NO9S/c1-28(2)37-22-17-29(39(31,32)21-14-12-20(33-3)13-15-21)24(27(30)35-18-19-9-5-4-6-10-19)26(25(22)38-28)36-23-11-7-8-16-34-23/h4-6,9-10,12-15,22-26H,7-8,11,16-18H2,1-3H3/t22-,23?,24+,25+,26-/m0/s1.
What are the key properties of benzyl (3aS,6R,7S,7aR)-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-(oxan-2-yloxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-6-carboxylate?
benzyl (3aS,6R,7S,7aR)-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-(oxan-2-yloxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-6-carboxylate has a molecular weight of 561.65 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,6R,7S,7aR)-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-(oxan-2-yloxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 58866162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).