methyl (2R,3R,4S)-3-acetamido-4-acetyloxy-5-prop-2-enyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

C23H31NO12 — CID 46926585

IUPACmethyl (2R,3R,4S)-3-acetamido-4-acetyloxy-5-prop-2-enyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCC1=C(C(=O)OC)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H31NO12/c1-8-9-16-19(34-14(5)28)18(24-11(2)25)22(36-20(16)23(30)31-7)21(35-15(6)29)17(33-13(4)27)10-32-12(3)26/h8,17-19,21-22H,1,9-10H2,2-7H3,(H,24,25)/t17-,18-,19+,21-,22-/m1/s1
InChIKeyLGTCMHUKFUTMPY-PXIKZMAHSA-N
MW513.50 g/mol
LogP0.25
Rot. Bonds11

About methyl (2R,3R,4S)-3-acetamido-4-acetyloxy-5-prop-2-enyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-3-acetamido-4-acetyloxy-5-prop-2-enyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 46926585) has the molecular formula C23H31NO12 and a molecular weight of 513.50 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3-acetamido-4-acetyloxy-5-prop-2-enyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-3-acetamido-4-acetyloxy-5-prop-2-enyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID46926585
Molecular FormulaC23H31NO12
Molecular Weight513.50 g/mol
Exact Mass513.18
IUPAC Namemethyl (2R,3R,4S)-3-acetamido-4-acetyloxy-5-prop-2-enyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCC1=C(C(=O)OC)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H31NO12/c1-8-9-16-19(34-14(5)28)18(24-11(2)25)22(36-20(16)23(30)31-7)21(35-15(6)29)17(33-13(4)27)10-32-12(3)26/h8,17-19,21-22H,1,9-10H2,2-7H3,(H,24,25)/t17-,18-,19+,21-,22-/m1/s1
InChIKeyLGTCMHUKFUTMPY-PXIKZMAHSA-N
XLogP0.25
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.50
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (2R,3R,4S)-3-acetamido-4-acetyloxy-5-prop-2-enyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-3-acetamido-4-acetyloxy-5-prop-2-enyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3R,4S)-3-acetamido-4-acetyloxy-5-prop-2-enyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 46926585) is methyl (2R,3R,4S)-3-acetamido-4-acetyloxy-5-prop-2-enyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S)-3-acetamido-4-acetyloxy-5-prop-2-enyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4S)-3-acetamido-4-acetyloxy-5-prop-2-enyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is C=CCC1=C(C(=O)OC)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of methyl (2R,3R,4S)-3-acetamido-4-acetyloxy-5-prop-2-enyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is LGTCMHUKFUTMPY-PXIKZMAHSA-N. The full InChI is InChI=1S/C23H31NO12/c1-8-9-16-19(34-14(5)28)18(24-11(2)25)22(36-20(16)23(30)31-7)21(35-15(6)29)17(33-13(4)27)10-32-12(3)26/h8,17-19,21-22H,1,9-10H2,2-7H3,(H,24,25)/t17-,18-,19+,21-,22-/m1/s1.
What are the key properties of methyl (2R,3R,4S)-3-acetamido-4-acetyloxy-5-prop-2-enyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R,4S)-3-acetamido-4-acetyloxy-5-prop-2-enyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 513.50 g/mol, XLogP of 0.25, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-3-acetamido-4-acetyloxy-5-prop-2-enyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 46926585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).