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

C22H27NO11 — CID 134832189

IUPAC[(3R,6S)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OC(C)=O)C(NC(=O)OCc2ccccc2)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H27NO11/c1-12(24)29-11-17-19(31-13(2)25)20(32-14(3)26)18(21(34-17)33-15(4)27)23-22(28)30-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3,(H,23,28)/t17?,18?,19-,20?,21+/m0/s1
InChIKeyWFUOWCBLXHATHL-IVEPMCGTSA-N
MW481.45 g/mol
LogP1.00
Rot. Bonds8

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

[(3R,6S)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate (PubChem CID 134832189) has the molecular formula C22H27NO11 and a molecular weight of 481.45 g/mol. Its IUPAC name is [(3R,6S)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6S)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
PubChem CID134832189
Molecular FormulaC22H27NO11
Molecular Weight481.45 g/mol
Exact Mass481.16
IUPAC Name[(3R,6S)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OC(C)=O)C(NC(=O)OCc2ccccc2)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H27NO11/c1-12(24)29-11-17-19(31-13(2)25)20(32-14(3)26)18(21(34-17)33-15(4)27)23-22(28)30-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3,(H,23,28)/t17?,18?,19-,20?,21+/m0/s1
InChIKeyWFUOWCBLXHATHL-IVEPMCGTSA-N
XLogP1.00
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.45
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6S)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate (CID 134832189) is [(3R,6S)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6S)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6S)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](OC(C)=O)C(NC(=O)OCc2ccccc2)C(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,6S)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate?
The InChIKey is WFUOWCBLXHATHL-IVEPMCGTSA-N. The full InChI is InChI=1S/C22H27NO11/c1-12(24)29-11-17-19(31-13(2)25)20(32-14(3)26)18(21(34-17)33-15(4)27)23-22(28)30-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3,(H,23,28)/t17?,18?,19-,20?,21+/m0/s1.
What are the key properties of [(3R,6S)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate?
[(3R,6S)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate has a molecular weight of 481.45 g/mol, XLogP of 1.00, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 134832189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).