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

C41H47NO14 — CID 102410939

IUPAC[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(=O)N(C(C)=O)[C@@H]23)[C@H]1OCc1ccccc1
InChIInChI=1S/C41H47NO14/c1-25(43)42-33-36(56-41(42)46)35(52-27(3)45)32(24-49-26(2)44)53-39(33)55-37-34(50-21-29-16-10-6-11-17-29)31(23-48-20-28-14-8-5-9-15-28)54-40(47-4)38(37)51-22-30-18-12-7-13-19-30/h5-19,31-40H,20-24H2,1-4H3/t31-,32-,33-,34+,35-,36-,37+,38-,39+,40-/m1/s1
InChIKeyIEHHSIAVVSDWTP-SRBDJQBJSA-N
MW777.82 g/mol
LogP4.09
Rot. Bonds16

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

[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate (PubChem CID 102410939) has the molecular formula C41H47NO14 and a molecular weight of 777.82 g/mol. Its IUPAC name is [(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
PubChem CID102410939
Molecular FormulaC41H47NO14
Molecular Weight777.82 g/mol
Exact Mass777.30
IUPAC Name[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(=O)N(C(C)=O)[C@@H]23)[C@H]1OCc1ccccc1
InChIInChI=1S/C41H47NO14/c1-25(43)42-33-36(56-41(42)46)35(52-27(3)45)32(24-49-26(2)44)53-39(33)55-37-34(50-21-29-16-10-6-11-17-29)31(23-48-20-28-14-8-5-9-15-28)54-40(47-4)38(37)51-22-30-18-12-7-13-19-30/h5-19,31-40H,20-24H2,1-4H3/t31-,32-,33-,34+,35-,36-,37+,38-,39+,40-/m1/s1
InChIKeyIEHHSIAVVSDWTP-SRBDJQBJSA-N
XLogP4.09
TPSA163.82 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.82
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
The IUPAC name of [(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate (CID 102410939) is [(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate.
What is the SMILES notation for [(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
The canonical SMILES for [(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate is CO[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(=O)N(C(C)=O)[C@@H]23)[C@H]1OCc1ccccc1.
What is the InChIKey of [(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
The InChIKey is IEHHSIAVVSDWTP-SRBDJQBJSA-N. The full InChI is InChI=1S/C41H47NO14/c1-25(43)42-33-36(56-41(42)46)35(52-27(3)45)32(24-49-26(2)44)53-39(33)55-37-34(50-21-29-16-10-6-11-17-29)31(23-48-20-28-14-8-5-9-15-28)54-40(47-4)38(37)51-22-30-18-12-7-13-19-30/h5-19,31-40H,20-24H2,1-4H3/t31-,32-,33-,34+,35-,36-,37+,38-,39+,40-/m1/s1.
What are the key properties of [(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate has a molecular weight of 777.82 g/mol, XLogP of 4.09, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate is sourced from PubChem (CID 102410939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).