benzyl (3aR,4R,7Z,9R,9aR)-9-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate

C26H31NO6 — CID 102450774

IUPACbenzyl (3aR,4R,7Z,9R,9aR)-9-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate
SMILESCC1(C)O[C@H]2[C@H](O1)[C@@H](COCc1ccccc1)N(C(=O)OCc1ccccc1)C/C=C\[C@H]2O
InChIInChI=1S/C26H31NO6/c1-26(2)32-23-21(18-30-16-19-10-5-3-6-11-19)27(15-9-14-22(28)24(23)33-26)25(29)31-17-20-12-7-4-8-13-20/h3-14,21-24,28H,15-18H2,1-2H3/b14-9-/t21-,22-,23-,24-/m1/s1
InChIKeyUHCLZRNMUOMAHY-HHHHYTEMSA-N
MW453.54 g/mol
LogP3.66
Rot. Bonds6

About benzyl (3aR,4R,7Z,9R,9aR)-9-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate

benzyl (3aR,4R,7Z,9R,9aR)-9-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate (PubChem CID 102450774) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is benzyl (3aR,4R,7Z,9R,9aR)-9-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,4R,7Z,9R,9aR)-9-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate
PubChem CID102450774
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Namebenzyl (3aR,4R,7Z,9R,9aR)-9-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate
SMILESCC1(C)O[C@H]2[C@H](O1)[C@@H](COCc1ccccc1)N(C(=O)OCc1ccccc1)C/C=C\[C@H]2O
InChIInChI=1S/C26H31NO6/c1-26(2)32-23-21(18-30-16-19-10-5-3-6-11-19)27(15-9-14-22(28)24(23)33-26)25(29)31-17-20-12-7-4-8-13-20/h3-14,21-24,28H,15-18H2,1-2H3/b14-9-/t21-,22-,23-,24-/m1/s1
InChIKeyUHCLZRNMUOMAHY-HHHHYTEMSA-N
XLogP3.66
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl (3aR,4R,7Z,9R,9aR)-9-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,4R,7Z,9R,9aR)-9-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate?
The IUPAC name of benzyl (3aR,4R,7Z,9R,9aR)-9-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate (CID 102450774) is benzyl (3aR,4R,7Z,9R,9aR)-9-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate.
What is the SMILES notation for benzyl (3aR,4R,7Z,9R,9aR)-9-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate?
The canonical SMILES for benzyl (3aR,4R,7Z,9R,9aR)-9-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate is CC1(C)O[C@H]2[C@H](O1)[C@@H](COCc1ccccc1)N(C(=O)OCc1ccccc1)C/C=C\[C@H]2O.
What is the InChIKey of benzyl (3aR,4R,7Z,9R,9aR)-9-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate?
The InChIKey is UHCLZRNMUOMAHY-HHHHYTEMSA-N. The full InChI is InChI=1S/C26H31NO6/c1-26(2)32-23-21(18-30-16-19-10-5-3-6-11-19)27(15-9-14-22(28)24(23)33-26)25(29)31-17-20-12-7-4-8-13-20/h3-14,21-24,28H,15-18H2,1-2H3/b14-9-/t21-,22-,23-,24-/m1/s1.
What are the key properties of benzyl (3aR,4R,7Z,9R,9aR)-9-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate?
benzyl (3aR,4R,7Z,9R,9aR)-9-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,4R,7Z,9R,9aR)-9-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate is sourced from PubChem (CID 102450774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).