methyl (2S,3R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C20H31NO10 — CID 101212464

IUPACmethyl (2S,3R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C20H31NO10/c1-11(17(18(24)26-7)21-19(25)31-20(4,5)6)28-16-9-8-14(29-13(3)23)15(30-16)10-27-12(2)22/h8-9,11,14-17H,10H2,1-7H3,(H,21,25)/t11-,14+,15-,16?,17+/m1/s1
InChIKeyVDOOYYKKZWVCBM-UGOHKBCBSA-N
MW445.47 g/mol
LogP1.23
Rot. Bonds8

About methyl (2S,3R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2S,3R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 101212464) has the molecular formula C20H31NO10 and a molecular weight of 445.47 g/mol. Its IUPAC name is methyl (2S,3R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID101212464
Molecular FormulaC20H31NO10
Molecular Weight445.47 g/mol
Exact Mass445.19
IUPAC Namemethyl (2S,3R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C20H31NO10/c1-11(17(18(24)26-7)21-19(25)31-20(4,5)6)28-16-9-8-14(29-13(3)23)15(30-16)10-27-12(2)22/h8-9,11,14-17H,10H2,1-7H3,(H,21,25)/t11-,14+,15-,16?,17+/m1/s1
InChIKeyVDOOYYKKZWVCBM-UGOHKBCBSA-N
XLogP1.23
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S,3R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

[(2R,3S)-3-acetyloxy-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11460356
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(2R,3R,6R)-3-acetyloxy-6-tert-butylperoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11833571
(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid
CID 101438127
[(2R,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404
(3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14214897
[(2R,3S,6S)-3-acetyloxy-6-[12-[[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]dodecoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11966603
methyl (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87786553
[(3S,6S)-3-acetyloxy-6-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135022431
[(2R,3S,6S)-3-acetyloxy-6-(2-methylprop-2-enoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10517156
[(3S)-3-acetyloxy-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70846153

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (2S,3R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 101212464) is methyl (2S,3R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2S,3R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (2S,3R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of methyl (2S,3R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is VDOOYYKKZWVCBM-UGOHKBCBSA-N. The full InChI is InChI=1S/C20H31NO10/c1-11(17(18(24)26-7)21-19(25)31-20(4,5)6)28-16-9-8-14(29-13(3)23)15(30-16)10-27-12(2)22/h8-9,11,14-17H,10H2,1-7H3,(H,21,25)/t11-,14+,15-,16?,17+/m1/s1.
What are the key properties of methyl (2S,3R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (2S,3R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 445.47 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 101212464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).