[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-bis(phenylmethoxy)oxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate

C34H40N2O9 — CID 121460453

About [4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-bis(phenylmethoxy)oxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate

[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-bis(phenylmethoxy)oxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate (PubChem CID 121460453) has the molecular formula C34H40N2O9 and a molecular weight of 620.70 g/mol. Its IUPAC name is [4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-bis(phenylmethoxy)oxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate.

Molecular Properties

• Compound Name: [4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-bis(phenylmethoxy)oxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
• PubChem CID: 121460453
• Molecular Formula: C34H40N2O9
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.27
• IUPAC Name: [4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-bis(phenylmethoxy)oxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
• SMILES: COc1ccnc(C(=O)N[C@H]2CCCC[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](C)OC2=O)c1OCOC(C)=O
• InChI: InChI=1S/C34H40N2O9/c1-23-31(42-21-26-14-8-5-9-15-26)29(41-20-25-12-6-4-7-13-25)17-11-10-16-27(34(39)45-23)36-33(38)30-32(44-22-43-24(2)37)28(40-3)18-19-35-30/h4-9,12-15,18-19,23,27,29,31H,10-11,16-17,20-22H2,1-3H3,(H,36,38)/t23-,27-,29-,31-/m0/s1
• InChIKey: HSMPJFJXTRRWRO-WKSCVEOESA-N
• XLogP: 4.76
• TPSA: 131.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-bis(phenylmethoxy)oxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?

The IUPAC name of [4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-bis(phenylmethoxy)oxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate (CID 121460453) is [4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-bis(phenylmethoxy)oxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate.

What is the SMILES notation for [4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-bis(phenylmethoxy)oxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?

The canonical SMILES for [4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-bis(phenylmethoxy)oxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate is COc1ccnc(C(=O)N[C@H]2CCCC[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](C)OC2=O)c1OCOC(C)=O.

What is the InChIKey of [4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-bis(phenylmethoxy)oxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?

The InChIKey is HSMPJFJXTRRWRO-WKSCVEOESA-N. The full InChI is InChI=1S/C34H40N2O9/c1-23-31(42-21-26-14-8-5-9-15-26)29(41-20-25-12-6-4-7-13-25)17-11-10-16-27(34(39)45-23)36-33(38)30-32(44-22-43-24(2)37)28(40-3)18-19-35-30/h4-9,12-15,18-19,23,27,29,31H,10-11,16-17,20-22H2,1-3H3,(H,36,38)/t23-,27-,29-,31-/m0/s1.

What are the key properties of [4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-bis(phenylmethoxy)oxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?

[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-bis(phenylmethoxy)oxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate has a molecular weight of 620.70 g/mol, XLogP of 4.76, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-bis(phenylmethoxy)oxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 121460453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).