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

C37H45NO14 — CID 11181717

IUPAC[(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-prop-2-enoxyoxan-2-yl]methoxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
SMILESC=CCO[C@@H]1[C@@H](OC)O[C@H](CO[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](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C37H45NO14/c1-6-17-44-34-33(47-19-26-15-11-8-12-16-26)30(46-18-25-13-9-7-10-14-25)27(51-36(34)43-5)21-48-35-29-32(52-37(42)38(29)22(2)39)31(49-24(4)41)28(50-35)20-45-23(3)40/h6-16,27-36H,1,17-21H2,2-5H3/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36+/m1/s1
InChIKeyZTKUXQSHOJQCRG-GRLDXSADSA-N
MW727.76 g/mol
LogP3.07
Rot. Bonds16

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

[(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-prop-2-enoxyoxan-2-yl]methoxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate (PubChem CID 11181717) has the molecular formula C37H45NO14 and a molecular weight of 727.76 g/mol. Its IUPAC name is [(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-prop-2-enoxyoxan-2-yl]methoxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-prop-2-enoxyoxan-2-yl]methoxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
PubChem CID11181717
Molecular FormulaC37H45NO14
Molecular Weight727.76 g/mol
Exact Mass727.28
IUPAC Name[(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-prop-2-enoxyoxan-2-yl]methoxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
SMILESC=CCO[C@@H]1[C@@H](OC)O[C@H](CO[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](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C37H45NO14/c1-6-17-44-34-33(47-19-26-15-11-8-12-16-26)30(46-18-25-13-9-7-10-14-25)27(51-36(34)43-5)21-48-35-29-32(52-37(42)38(29)22(2)39)31(49-24(4)41)28(50-35)20-45-23(3)40/h6-16,27-36H,1,17-21H2,2-5H3/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36+/m1/s1
InChIKeyZTKUXQSHOJQCRG-GRLDXSADSA-N
XLogP3.07
TPSA163.82 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.76
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-prop-2-enoxyoxan-2-yl]methoxy]-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,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-prop-2-enoxyoxan-2-yl]methoxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
The IUPAC name of [(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-prop-2-enoxyoxan-2-yl]methoxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate (CID 11181717) is [(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-prop-2-enoxyoxan-2-yl]methoxy]-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,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-prop-2-enoxyoxan-2-yl]methoxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
The canonical SMILES for [(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-prop-2-enoxyoxan-2-yl]methoxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate is C=CCO[C@@H]1[C@@H](OC)O[C@H](CO[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](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-prop-2-enoxyoxan-2-yl]methoxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
The InChIKey is ZTKUXQSHOJQCRG-GRLDXSADSA-N. The full InChI is InChI=1S/C37H45NO14/c1-6-17-44-34-33(47-19-26-15-11-8-12-16-26)30(46-18-25-13-9-7-10-14-25)27(51-36(34)43-5)21-48-35-29-32(52-37(42)38(29)22(2)39)31(49-24(4)41)28(50-35)20-45-23(3)40/h6-16,27-36H,1,17-21H2,2-5H3/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36+/m1/s1.
What are the key properties of [(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-prop-2-enoxyoxan-2-yl]methoxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
[(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-prop-2-enoxyoxan-2-yl]methoxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate has a molecular weight of 727.76 g/mol, XLogP of 3.07, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-prop-2-enoxyoxan-2-yl]methoxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate is sourced from PubChem (CID 11181717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).