[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-hydroxy-4-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate

C20H25NO10 — CID 23258772

IUPAC[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-hydroxy-4-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O)[C@H](OC(C)=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C20H25NO10/c1-11(22)27-10-15-17(29-12(2)23)16(18(19(25)31-15)30-13(3)24)21-20(26)28-9-14-7-5-4-6-8-14/h4-8,15-19,25H,9-10H2,1-3H3,(H,21,26)/t15-,16+,17-,18-,19-/m1/s1
InChIKeyQOXHTLNMUMPKIK-RHQZKXFESA-N
MW439.42 g/mol
LogP0.43
Rot. Bonds7

About [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-hydroxy-4-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-hydroxy-4-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate (PubChem CID 23258772) has the molecular formula C20H25NO10 and a molecular weight of 439.42 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-hydroxy-4-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-hydroxy-4-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
PubChem CID23258772
Molecular FormulaC20H25NO10
Molecular Weight439.42 g/mol
Exact Mass439.15
IUPAC Name[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-hydroxy-4-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O)[C@H](OC(C)=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C20H25NO10/c1-11(22)27-10-15-17(29-12(2)23)16(18(19(25)31-15)30-13(3)24)21-20(26)28-9-14-7-5-4-6-8-14/h4-8,15-19,25H,9-10H2,1-3H3,(H,21,26)/t15-,16+,17-,18-,19-/m1/s1
InChIKeyQOXHTLNMUMPKIK-RHQZKXFESA-N
XLogP0.43
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-hydroxy-4-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-hydroxy-4-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-hydroxy-4-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate (CID 23258772) is [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-hydroxy-4-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-hydroxy-4-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-hydroxy-4-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O)[C@H](OC(C)=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-hydroxy-4-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate?
The InChIKey is QOXHTLNMUMPKIK-RHQZKXFESA-N. The full InChI is InChI=1S/C20H25NO10/c1-11(22)27-10-15-17(29-12(2)23)16(18(19(25)31-15)30-13(3)24)21-20(26)28-9-14-7-5-4-6-8-14/h4-8,15-19,25H,9-10H2,1-3H3,(H,21,26)/t15-,16+,17-,18-,19-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-hydroxy-4-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-hydroxy-4-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate has a molecular weight of 439.42 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-hydroxy-4-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 23258772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).