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

C24H33NO10 — CID 102193652

IUPAC[(2R,3S,4R,5R)-4,6-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1O[C@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H33NO10/c1-14(26)31-20-18(13-30-12-17-10-8-7-9-11-17)34-22(33-16(3)28)19(21(20)32-15(2)27)25-23(29)35-24(4,5)6/h7-11,18-22H,12-13H2,1-6H3,(H,25,29)/t18-,19-,20-,21-,22?/m1/s1
InChIKeyCIRWDKLLKDTWER-HDKZTWHISA-N
MW495.53 g/mol
LogP2.25
Rot. Bonds8

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

[(2R,3S,4R,5R)-4,6-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 102193652) has the molecular formula C24H33NO10 and a molecular weight of 495.53 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4,6-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-4,6-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)oxan-3-yl] acetate
PubChem CID102193652
Molecular FormulaC24H33NO10
Molecular Weight495.53 g/mol
Exact Mass495.21
IUPAC Name[(2R,3S,4R,5R)-4,6-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1O[C@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H33NO10/c1-14(26)31-20-18(13-30-12-17-10-8-7-9-11-17)34-22(33-16(3)28)19(21(20)32-15(2)27)25-23(29)35-24(4,5)6/h7-11,18-22H,12-13H2,1-6H3,(H,25,29)/t18-,19-,20-,21-,22?/m1/s1
InChIKeyCIRWDKLLKDTWER-HDKZTWHISA-N
XLogP2.25
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(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)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 125125539
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 13474538
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 67206377
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 124717891
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
CID 11964093
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 57325944
[(2R,3R,4S,5S,6R)-2,3-diacetyloxy-5-fluoro-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 132566969

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4,6-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R)-4,6-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 102193652) is [(2R,3S,4R,5R)-4,6-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-4,6-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R)-4,6-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)oxan-3-yl] acetate is CC(=O)OC1O[C@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of [(2R,3S,4R,5R)-4,6-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The InChIKey is CIRWDKLLKDTWER-HDKZTWHISA-N. The full InChI is InChI=1S/C24H33NO10/c1-14(26)31-20-18(13-30-12-17-10-8-7-9-11-17)34-22(33-16(3)28)19(21(20)32-15(2)27)25-23(29)35-24(4,5)6/h7-11,18-22H,12-13H2,1-6H3,(H,25,29)/t18-,19-,20-,21-,22?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-4,6-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
[(2R,3S,4R,5R)-4,6-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 495.53 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-4,6-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 102193652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).