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

C17H27NO10 — CID 10787445

IUPAC[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O)[C@H](NC(=O)OC(C)(C)C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H27NO10/c1-8(19)24-7-11-13(25-9(2)20)14(26-10(3)21)12(15(22)27-11)18-16(23)28-17(4,5)6/h11-15,22H,7H2,1-6H3,(H,18,23)/t11-,12-,13-,14-,15+/m1/s1
InChIKeyUVPKTXKBQKPYCB-RYPNDVFKSA-N
MW405.40 g/mol
LogP0.02
Rot. Bonds5

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

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate (PubChem CID 10787445) has the molecular formula C17H27NO10 and a molecular weight of 405.40 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate
PubChem CID10787445
Molecular FormulaC17H27NO10
Molecular Weight405.40 g/mol
Exact Mass405.16
IUPAC Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O)[C@H](NC(=O)OC(C)(C)C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H27NO10/c1-8(19)24-7-11-13(25-9(2)20)14(26-10(3)21)12(15(22)27-11)18-16(23)28-17(4,5)6/h11-15,22H,7H2,1-6H3,(H,18,23)/t11-,12-,13-,14-,15+/m1/s1
InChIKeyUVPKTXKBQKPYCB-RYPNDVFKSA-N
XLogP0.02
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[(2-deuterioacetyl)amino]-6-hydroxyoxan-2-yl]methyl acetate
CID 141132930
[(2R,3S,4R,5S)-3,4,6-triacetyloxy-5-(methoxycarbonylamino)oxan-2-yl]methyl acetate
CID 10501446
[(2R,3S,4R,5R)-5-acetamido-3,4-bis[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate
CID 141003252
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 129420630
[5-acetamido-3,4-diacetyloxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]oxan-2-yl]methyl acetate
CID 59018970
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 86736895
[(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 178100528
[(3R,4R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 166604485

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate (CID 10787445) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](O)[C@H](NC(=O)OC(C)(C)C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate?
The InChIKey is UVPKTXKBQKPYCB-RYPNDVFKSA-N. The full InChI is InChI=1S/C17H27NO10/c1-8(19)24-7-11-13(25-9(2)20)14(26-10(3)21)12(15(22)27-11)18-16(23)28-17(4,5)6/h11-15,22H,7H2,1-6H3,(H,18,23)/t11-,12-,13-,14-,15+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate has a molecular weight of 405.40 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10787445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).