benzyl N-[(2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

C32H35NO8 — CID 10886238

About benzyl N-[(2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

benzyl N-[(2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (PubChem CID 10886238) has the molecular formula C32H35NO8 and a molecular weight of 561.63 g/mol. Its IUPAC name is benzyl N-[(2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
• PubChem CID: 10886238
• Molecular Formula: C32H35NO8
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.24
• IUPAC Name: benzyl N-[(2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
• SMILES: C=CCO[C@@H]1[C@@H](NC(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3OC)O[C@@H]12
• InChI: InChI=1S/C32H35NO8/c1-3-18-36-29-27(33-32(34)39-20-23-14-8-5-9-15-23)31(37-19-22-12-6-4-7-13-22)40-26-21-38-30(41-28(26)29)24-16-10-11-17-25(24)35-2/h3-17,26-31H,1,18-21H2,2H3,(H,33,34)/t26-,27-,28-,29-,30-,31+/m1/s1
• InChIKey: XOESQNZYBGLEPM-NHMJYFFGSA-N
• XLogP: 4.92
• TPSA: 93.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?

The IUPAC name of benzyl N-[(2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (CID 10886238) is benzyl N-[(2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.

What is the SMILES notation for benzyl N-[(2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?

The canonical SMILES for benzyl N-[(2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is C=CCO[C@@H]1[C@@H](NC(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3OC)O[C@@H]12.

What is the InChIKey of benzyl N-[(2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?

The InChIKey is XOESQNZYBGLEPM-NHMJYFFGSA-N. The full InChI is InChI=1S/C32H35NO8/c1-3-18-36-29-27(33-32(34)39-20-23-14-8-5-9-15-23)31(37-19-22-12-6-4-7-13-22)40-26-21-38-30(41-28(26)29)24-16-10-11-17-25(24)35-2/h3-17,26-31H,1,18-21H2,2H3,(H,33,34)/t26-,27-,28-,29-,30-,31+/m1/s1.

What are the key properties of benzyl N-[(2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?

benzyl N-[(2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate has a molecular weight of 561.63 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R,4aR,6S,7R,8R,8aS)-2-(2-methoxyphenyl)-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is sourced from PubChem (CID 10886238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).