[(3aR,4R,7S,7aR)-7-benzoyloxy-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]methyl benzoate

C30H31NO6 — CID 15310162

IUPAC[(3aR,4R,7S,7aR)-7-benzoyloxy-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]methyl benzoate
SMILESCC1(C)O[C@H]2[C@H](O1)[C@@H](COC(=O)c1ccccc1)N(Cc1ccccc1)C[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C30H31NO6/c1-30(2)36-26-24(20-34-28(32)22-14-8-4-9-15-22)31(18-21-12-6-3-7-13-21)19-25(27(26)37-30)35-29(33)23-16-10-5-11-17-23/h3-17,24-27H,18-20H2,1-2H3/t24-,25+,26-,27-/m1/s1
InChIKeyIEQAVGMHVCESQK-HVWQDESWSA-N
MW501.58 g/mol
LogP4.47
Rot. Bonds7

About [(3aR,4R,7S,7aR)-7-benzoyloxy-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]methyl benzoate

[(3aR,4R,7S,7aR)-7-benzoyloxy-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]methyl benzoate (PubChem CID 15310162) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is [(3aR,4R,7S,7aR)-7-benzoyloxy-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aR,4R,7S,7aR)-7-benzoyloxy-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]methyl benzoate
PubChem CID15310162
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name[(3aR,4R,7S,7aR)-7-benzoyloxy-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]methyl benzoate
SMILESCC1(C)O[C@H]2[C@H](O1)[C@@H](COC(=O)c1ccccc1)N(Cc1ccccc1)C[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C30H31NO6/c1-30(2)36-26-24(20-34-28(32)22-14-8-4-9-15-22)31(18-21-12-6-3-7-13-21)19-25(27(26)37-30)35-29(33)23-16-10-5-11-17-23/h3-17,24-27H,18-20H2,1-2H3/t24-,25+,26-,27-/m1/s1
InChIKeyIEQAVGMHVCESQK-HVWQDESWSA-N
XLogP4.47
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,4R,7S,7aR)-7-benzoyloxy-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]methyl benzoate with MolForge

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Related Compounds

[(1R,3R,5S,6R)-6-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 162912053
1,6,7,8-Indolizinetetrol, octahydro-, 1,6-dibenzoate, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 21579529
1,6,7,8-Indolizinetetrol, octahydro-, 1,6,7-tribenzoate 8-methanesulfonate, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 98048220
1,6,7-Indolizinetriol, 8-azidooctahydro-, tribenzoate (ester), 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 98048221
1,6,7-Indolizinetriol, 8-aminooctahydro-, tribenzoate (ester), 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 98048222
[(1S,6S,7R,8R,8aR)-1,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate
CID 90472062
[(1S,6S,7S,8R,8aR)-7-benzoyloxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate
CID 14735284
6-O-Acetyl-3,4-di-O-benzyl-2-deoxy-2-phthalimido-beta-D-glucopyranosyl Fluoride
CID 11295543
[(2R,3S,4R,5S,6R)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 69822414
[(2R,3R,4R)-4-benzoyloxy-1-benzyl-3-fluoropyrrolidin-2-yl]methyl benzoate
CID 90059647
[1-Benzyl-3-fluoro-2-(phenylmethoxymethyl)piperidin-4-yl] benzoate
CID 123347383
[(2S,4R,5S)-5-azido-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate
CID 129224252

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7S,7aR)-7-benzoyloxy-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]methyl benzoate?
The IUPAC name of [(3aR,4R,7S,7aR)-7-benzoyloxy-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]methyl benzoate (CID 15310162) is [(3aR,4R,7S,7aR)-7-benzoyloxy-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]methyl benzoate.
What is the SMILES notation for [(3aR,4R,7S,7aR)-7-benzoyloxy-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]methyl benzoate?
The canonical SMILES for [(3aR,4R,7S,7aR)-7-benzoyloxy-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]methyl benzoate is CC1(C)O[C@H]2[C@H](O1)[C@@H](COC(=O)c1ccccc1)N(Cc1ccccc1)C[C@@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(3aR,4R,7S,7aR)-7-benzoyloxy-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]methyl benzoate?
The InChIKey is IEQAVGMHVCESQK-HVWQDESWSA-N. The full InChI is InChI=1S/C30H31NO6/c1-30(2)36-26-24(20-34-28(32)22-14-8-4-9-15-22)31(18-21-12-6-3-7-13-21)19-25(27(26)37-30)35-29(33)23-16-10-5-11-17-23/h3-17,24-27H,18-20H2,1-2H3/t24-,25+,26-,27-/m1/s1.
What are the key properties of [(3aR,4R,7S,7aR)-7-benzoyloxy-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]methyl benzoate?
[(3aR,4R,7S,7aR)-7-benzoyloxy-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]methyl benzoate has a molecular weight of 501.58 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7S,7aR)-7-benzoyloxy-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]methyl benzoate is sourced from PubChem (CID 15310162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).