[3-[(3aR,4R,7aS)-3-acetyl-6-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propoxyoxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]-2,3-diacetyloxypropyl] acetate

C47H57NO16 — CID 122218084

About [3-[(3aR,4R,7aS)-3-acetyl-6-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propoxyoxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]-2,3-diacetyloxypropyl] acetate

[3-[(3aR,4R,7aS)-3-acetyl-6-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propoxyoxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]-2,3-diacetyloxypropyl] acetate (PubChem CID 122218084) has the molecular formula C47H57NO16 and a molecular weight of 891.96 g/mol. Its IUPAC name is [3-[(3aR,4R,7aS)-3-acetyl-6-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propoxyoxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]-2,3-diacetyloxypropyl] acetate.

Molecular Properties

• Compound Name: [3-[(3aR,4R,7aS)-3-acetyl-6-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propoxyoxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]-2,3-diacetyloxypropyl] acetate
• PubChem CID: 122218084
• Molecular Formula: C47H57NO16
• Molecular Weight: 891.96 g/mol
• Exact Mass: 891.37
• IUPAC Name: [3-[(3aR,4R,7aS)-3-acetyl-6-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propoxyoxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]-2,3-diacetyloxypropyl] acetate
• SMILES: CCCO[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC1C[C@@H]2OC(=O)N(C(C)=O)[C@H]2[C@H](C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C47H57NO16/c1-6-22-55-46-45(64-39-23-36-40(48(29(2)49)47(53)62-36)43(63-39)42(60-32(5)52)38(59-31(4)51)28-56-30(3)50)44(58-26-35-20-14-9-15-21-35)41(57-25-34-18-12-8-13-19-34)37(61-46)27-54-24-33-16-10-7-11-17-33/h7-21,36-46H,6,22-28H2,1-5H3/t36-,37+,38?,39?,40+,41-,42?,43+,44-,45+,46+/m0/s1
• InChIKey: VEZJLUMYDRENRQ-ACYXLNNWSA-N
• XLogP: 5.19
• TPSA: 190.12 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.96
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3aR,4R,7aS)-3-acetyl-6-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propoxyoxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]-2,3-diacetyloxypropyl] acetate?

The IUPAC name of [3-[(3aR,4R,7aS)-3-acetyl-6-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propoxyoxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]-2,3-diacetyloxypropyl] acetate (CID 122218084) is [3-[(3aR,4R,7aS)-3-acetyl-6-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propoxyoxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]-2,3-diacetyloxypropyl] acetate.

What is the SMILES notation for [3-[(3aR,4R,7aS)-3-acetyl-6-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propoxyoxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]-2,3-diacetyloxypropyl] acetate?

The canonical SMILES for [3-[(3aR,4R,7aS)-3-acetyl-6-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propoxyoxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]-2,3-diacetyloxypropyl] acetate is CCCO[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC1C[C@@H]2OC(=O)N(C(C)=O)[C@H]2[C@H](C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1.

What is the InChIKey of [3-[(3aR,4R,7aS)-3-acetyl-6-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propoxyoxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]-2,3-diacetyloxypropyl] acetate?

The InChIKey is VEZJLUMYDRENRQ-ACYXLNNWSA-N. The full InChI is InChI=1S/C47H57NO16/c1-6-22-55-46-45(64-39-23-36-40(48(29(2)49)47(53)62-36)43(63-39)42(60-32(5)52)38(59-31(4)51)28-56-30(3)50)44(58-26-35-20-14-9-15-21-35)41(57-25-34-18-12-8-13-19-34)37(61-46)27-54-24-33-16-10-7-11-17-33/h7-21,36-46H,6,22-28H2,1-5H3/t36-,37+,38?,39?,40+,41-,42?,43+,44-,45+,46+/m0/s1.

What are the key properties of [3-[(3aR,4R,7aS)-3-acetyl-6-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propoxyoxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]-2,3-diacetyloxypropyl] acetate?

[3-[(3aR,4R,7aS)-3-acetyl-6-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propoxyoxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]-2,3-diacetyloxypropyl] acetate has a molecular weight of 891.96 g/mol, XLogP of 5.19, 21 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3aR,4R,7aS)-3-acetyl-6-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propoxyoxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]-2,3-diacetyloxypropyl] acetate is sourced from PubChem (CID 122218084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).