[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-phenoxyoxan-2-yl]methyl acetate

C20H25NO10 — CID 11328104

IUPAC[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-phenoxyoxan-2-yl]methyl acetate
SMILESCOC(=O)N[C@H]1[C@@H](Oc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H25NO10/c1-11(22)27-10-15-17(28-12(2)23)18(29-13(3)24)16(21-20(25)26-4)19(31-15)30-14-8-6-5-7-9-14/h5-9,15-19H,10H2,1-4H3,(H,21,25)/t15-,16-,17-,18-,19+/m1/s1
InChIKeyYAFGOLLWQLYUKE-NNIGNNQHSA-N
MW439.42 g/mol
LogP0.94
Rot. Bonds7

About [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-phenoxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-phenoxyoxan-2-yl]methyl acetate (PubChem CID 11328104) has the molecular formula C20H25NO10 and a molecular weight of 439.42 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-phenoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-phenoxyoxan-2-yl]methyl acetate
PubChem CID11328104
Molecular FormulaC20H25NO10
Molecular Weight439.42 g/mol
Exact Mass439.15
IUPAC Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-phenoxyoxan-2-yl]methyl acetate
SMILESCOC(=O)N[C@H]1[C@@H](Oc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H25NO10/c1-11(22)27-10-15-17(28-12(2)23)18(29-13(3)24)16(21-20(25)26-4)19(31-15)30-14-8-6-5-7-9-14/h5-9,15-19H,10H2,1-4H3,(H,21,25)/t15-,16-,17-,18-,19+/m1/s1
InChIKeyYAFGOLLWQLYUKE-NNIGNNQHSA-N
XLogP0.94
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

[(2R,3S,4R,5S)-3,4,6-triacetyloxy-5-(methoxycarbonylamino)oxan-2-yl]methyl acetate
CID 10501446
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 41094363
[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124730680
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 13474538
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 46837292
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 2747766
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-bromophenoxy)oxan-2-yl]methyl acetate
CID 41302881
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 125125539
[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]oxan-2-yl]methyl acetate
CID 124772180
[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 102536817
[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 124893022
[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134554132

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-phenoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-phenoxyoxan-2-yl]methyl acetate (CID 11328104) is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-phenoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-phenoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-phenoxyoxan-2-yl]methyl acetate is COC(=O)N[C@H]1[C@@H](Oc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-phenoxyoxan-2-yl]methyl acetate?
The InChIKey is YAFGOLLWQLYUKE-NNIGNNQHSA-N. The full InChI is InChI=1S/C20H25NO10/c1-11(22)27-10-15-17(28-12(2)23)18(29-13(3)24)16(21-20(25)26-4)19(31-15)30-14-8-6-5-7-9-14/h5-9,15-19H,10H2,1-4H3,(H,21,25)/t15-,16-,17-,18-,19+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-phenoxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-phenoxyoxan-2-yl]methyl acetate has a molecular weight of 439.42 g/mol, XLogP of 0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-phenoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11328104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).