[(2R,3R)-3-[(3aS,6S,7S,7aR)-7-acetyloxy-1-benzyl-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]-2,3-diacetyloxypropyl] acetate

C25H33NO10 — CID 11092401

IUPAC[(2R,3R)-3-[(3aS,6S,7S,7aR)-7-acetyloxy-1-benzyl-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]-2,3-diacetyloxypropyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]1(C)OC[C@H]2CON(Cc3ccccc3)[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C25H33NO10/c1-15(27)31-14-21(34-16(2)28)23(35-17(3)29)25(5)24(36-18(4)30)22-20(12-32-25)13-33-26(22)11-19-9-7-6-8-10-19/h6-10,20-24H,11-14H2,1-5H3/t20-,21+,22+,23+,24-,25+/m0/s1
InChIKeyVKPRVMYKEUGSAR-QBYMRDTHSA-N
MW507.54 g/mol
LogP1.57
Rot. Bonds9

About [(2R,3R)-3-[(3aS,6S,7S,7aR)-7-acetyloxy-1-benzyl-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]-2,3-diacetyloxypropyl] acetate

[(2R,3R)-3-[(3aS,6S,7S,7aR)-7-acetyloxy-1-benzyl-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]-2,3-diacetyloxypropyl] acetate (PubChem CID 11092401) has the molecular formula C25H33NO10 and a molecular weight of 507.54 g/mol. Its IUPAC name is [(2R,3R)-3-[(3aS,6S,7S,7aR)-7-acetyloxy-1-benzyl-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]-2,3-diacetyloxypropyl] acetate.

Molecular Properties

Compound Name[(2R,3R)-3-[(3aS,6S,7S,7aR)-7-acetyloxy-1-benzyl-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]-2,3-diacetyloxypropyl] acetate
PubChem CID11092401
Molecular FormulaC25H33NO10
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC Name[(2R,3R)-3-[(3aS,6S,7S,7aR)-7-acetyloxy-1-benzyl-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]-2,3-diacetyloxypropyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]1(C)OC[C@H]2CON(Cc3ccccc3)[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C25H33NO10/c1-15(27)31-14-21(34-16(2)28)23(35-17(3)29)25(5)24(36-18(4)30)22-20(12-32-25)13-33-26(22)11-19-9-7-6-8-10-19/h6-10,20-24H,11-14H2,1-5H3/t20-,21+,22+,23+,24-,25+/m0/s1
InChIKeyVKPRVMYKEUGSAR-QBYMRDTHSA-N
XLogP1.57
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R)-3-[(3aS,6S,7S,7aR)-7-acetyloxy-1-benzyl-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]-2,3-diacetyloxypropyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[(3aS,6S,7S,7aR)-7-acetyloxy-1-benzyl-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]-2,3-diacetyloxypropyl] acetate?
The IUPAC name of [(2R,3R)-3-[(3aS,6S,7S,7aR)-7-acetyloxy-1-benzyl-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]-2,3-diacetyloxypropyl] acetate (CID 11092401) is [(2R,3R)-3-[(3aS,6S,7S,7aR)-7-acetyloxy-1-benzyl-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]-2,3-diacetyloxypropyl] acetate.
What is the SMILES notation for [(2R,3R)-3-[(3aS,6S,7S,7aR)-7-acetyloxy-1-benzyl-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]-2,3-diacetyloxypropyl] acetate?
The canonical SMILES for [(2R,3R)-3-[(3aS,6S,7S,7aR)-7-acetyloxy-1-benzyl-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]-2,3-diacetyloxypropyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]1(C)OC[C@H]2CON(Cc3ccccc3)[C@H]2[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R)-3-[(3aS,6S,7S,7aR)-7-acetyloxy-1-benzyl-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]-2,3-diacetyloxypropyl] acetate?
The InChIKey is VKPRVMYKEUGSAR-QBYMRDTHSA-N. The full InChI is InChI=1S/C25H33NO10/c1-15(27)31-14-21(34-16(2)28)23(35-17(3)29)25(5)24(36-18(4)30)22-20(12-32-25)13-33-26(22)11-19-9-7-6-8-10-19/h6-10,20-24H,11-14H2,1-5H3/t20-,21+,22+,23+,24-,25+/m0/s1.
What are the key properties of [(2R,3R)-3-[(3aS,6S,7S,7aR)-7-acetyloxy-1-benzyl-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]-2,3-diacetyloxypropyl] acetate?
[(2R,3R)-3-[(3aS,6S,7S,7aR)-7-acetyloxy-1-benzyl-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]-2,3-diacetyloxypropyl] acetate has a molecular weight of 507.54 g/mol, XLogP of 1.57, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[(3aS,6S,7S,7aR)-7-acetyloxy-1-benzyl-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]-2,3-diacetyloxypropyl] acetate is sourced from PubChem (CID 11092401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).