methyl (2S,3S,4S,5R,6S)-3-[[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate

C35H41NO15 — CID 11388476

IUPACmethyl (2S,3S,4S,5R,6S)-3-[[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(=O)N(C(C)=O)[C@@H]12
InChIInChI=1S/C35H41NO15/c1-19(37)36-25-27(51-35(36)41)26(47-21(3)39)24(18-44-20(2)38)48-33(25)49-29-28(45-16-22-12-8-6-9-13-22)31(46-17-23-14-10-7-11-15-23)34(43-5)50-30(29)32(40)42-4/h6-15,24-31,33-34H,16-18H2,1-5H3/t24-,25-,26-,27-,28+,29+,30+,31-,33+,34+/m1/s1
InChIKeyFFKOZIIOMHMDKV-AJAMODCOSA-N
MW715.71 g/mol
LogP2.04
Rot. Bonds13

About methyl (2S,3S,4S,5R,6S)-3-[[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3-[[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate (PubChem CID 11388476) has the molecular formula C35H41NO15 and a molecular weight of 715.71 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3-[[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3-[[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
PubChem CID11388476
Molecular FormulaC35H41NO15
Molecular Weight715.71 g/mol
Exact Mass715.25
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3-[[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(=O)N(C(C)=O)[C@@H]12
InChIInChI=1S/C35H41NO15/c1-19(37)36-25-27(51-35(36)41)26(47-21(3)39)24(18-44-20(2)38)48-33(25)49-29-28(45-16-22-12-8-6-9-13-22)31(46-17-23-14-10-7-11-15-23)34(43-5)50-30(29)32(40)42-4/h6-15,24-31,33-34H,16-18H2,1-5H3/t24-,25-,26-,27-,28+,29+,30+,31-,33+,34+/m1/s1
InChIKeyFFKOZIIOMHMDKV-AJAMODCOSA-N
XLogP2.04
TPSA180.89 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.71
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6S)-3-[[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3-[[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3-[[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate (CID 11388476) is methyl (2S,3S,4S,5R,6S)-3-[[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3-[[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3-[[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate is COC(=O)[C@H]1O[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(=O)N(C(C)=O)[C@@H]12.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3-[[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The InChIKey is FFKOZIIOMHMDKV-AJAMODCOSA-N. The full InChI is InChI=1S/C35H41NO15/c1-19(37)36-25-27(51-35(36)41)26(47-21(3)39)24(18-44-20(2)38)48-33(25)49-29-28(45-16-22-12-8-6-9-13-22)31(46-17-23-14-10-7-11-15-23)34(43-5)50-30(29)32(40)42-4/h6-15,24-31,33-34H,16-18H2,1-5H3/t24-,25-,26-,27-,28+,29+,30+,31-,33+,34+/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3-[[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3-[[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 715.71 g/mol, XLogP of 2.04, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3-[[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 11388476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).