benzyl (3S,4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-2-enyl-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate

C40H41NO8 — CID 10974370

About benzyl (3S,4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-2-enyl-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate

benzyl (3S,4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-2-enyl-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate (PubChem CID 10974370) has the molecular formula C40H41NO8 and a molecular weight of 663.77 g/mol. Its IUPAC name is benzyl (3S,4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-2-enyl-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate.

Molecular Properties

• Compound Name: benzyl (3S,4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-2-enyl-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate
• PubChem CID: 10974370
• Molecular Formula: C40H41NO8
• Molecular Weight: 663.77 g/mol
• Exact Mass: 663.28
• IUPAC Name: benzyl (3S,4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-2-enyl-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate
• SMILES: C=CC[C@H]1C(=O)O[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]2N1C(=O)OCc1ccccc1
• InChI: InChI=1S/C40H41NO8/c1-2-15-33-39(42)49-37-36(46-26-31-20-11-5-12-21-31)35(45-25-30-18-9-4-10-19-30)34(28-44-24-29-16-7-3-8-17-29)48-38(37)41(33)40(43)47-27-32-22-13-6-14-23-32/h2-14,16-23,33-38H,1,15,24-28H2/t33-,34+,35+,36-,37+,38+/m0/s1
• InChIKey: UOMUCBSYNUFMJV-CDQOGRMBSA-N
• XLogP: 6.61
• TPSA: 92.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.77
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
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 (3S,4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-2-enyl-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate?

The IUPAC name of benzyl (3S,4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-2-enyl-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate (CID 10974370) is benzyl (3S,4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-2-enyl-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate.

What is the SMILES notation for benzyl (3S,4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-2-enyl-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate?

The canonical SMILES for benzyl (3S,4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-2-enyl-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate is C=CC[C@H]1C(=O)O[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]2N1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (3S,4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-2-enyl-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate?

The InChIKey is UOMUCBSYNUFMJV-CDQOGRMBSA-N. The full InChI is InChI=1S/C40H41NO8/c1-2-15-33-39(42)49-37-36(46-26-31-20-11-5-12-21-31)35(45-25-30-18-9-4-10-19-30)34(28-44-24-29-16-7-3-8-17-29)48-38(37)41(33)40(43)47-27-32-22-13-6-14-23-32/h2-14,16-23,33-38H,1,15,24-28H2/t33-,34+,35+,36-,37+,38+/m0/s1.

What are the key properties of benzyl (3S,4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-2-enyl-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate?

benzyl (3S,4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-2-enyl-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate has a molecular weight of 663.77 g/mol, XLogP of 6.61, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S,4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-2-enyl-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 10974370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).