methyl (4S,5E)-5-ethylidene-4-[2-oxo-2-(2-phenylethoxy)ethyl]-6-[(3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4H-pyran-3-carboxylate

C25H32O10 — CID 167002699

IUPACmethyl (4S,5E)-5-ethylidene-4-[2-oxo-2-(2-phenylethoxy)ethyl]-6-[(3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILESC/C=C1/C(OC2OC(C)[C@@H](O)C(O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccccc1
InChIInChI=1S/C25H32O10/c1-4-16-17(12-19(26)32-11-10-15-8-6-5-7-9-15)18(23(30)31-3)13-33-24(16)35-25-22(29)21(28)20(27)14(2)34-25/h4-9,13-14,17,20-22,24-25,27-29H,10-12H2,1-3H3/b16-4+/t14?,17-,20+,21?,22+,24?,25?/m0/s1
InChIKeyKGADHUITLBJPIA-NKWFRANQSA-N
MW492.52 g/mol
LogP0.98
Rot. Bonds8

About methyl (4S,5E)-5-ethylidene-4-[2-oxo-2-(2-phenylethoxy)ethyl]-6-[(3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4H-pyran-3-carboxylate

methyl (4S,5E)-5-ethylidene-4-[2-oxo-2-(2-phenylethoxy)ethyl]-6-[(3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4H-pyran-3-carboxylate (PubChem CID 167002699) has the molecular formula C25H32O10 and a molecular weight of 492.52 g/mol. Its IUPAC name is methyl (4S,5E)-5-ethylidene-4-[2-oxo-2-(2-phenylethoxy)ethyl]-6-[(3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5E)-5-ethylidene-4-[2-oxo-2-(2-phenylethoxy)ethyl]-6-[(3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4H-pyran-3-carboxylate
PubChem CID167002699
Molecular FormulaC25H32O10
Molecular Weight492.52 g/mol
Exact Mass492.20
IUPAC Namemethyl (4S,5E)-5-ethylidene-4-[2-oxo-2-(2-phenylethoxy)ethyl]-6-[(3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILESC/C=C1/C(OC2OC(C)[C@@H](O)C(O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccccc1
InChIInChI=1S/C25H32O10/c1-4-16-17(12-19(26)32-11-10-15-8-6-5-7-9-15)18(23(30)31-3)13-33-24(16)35-25-22(29)21(28)20(27)14(2)34-25/h4-9,13-14,17,20-22,24-25,27-29H,10-12H2,1-3H3/b16-4+/t14?,17-,20+,21?,22+,24?,25?/m0/s1
InChIKeyKGADHUITLBJPIA-NKWFRANQSA-N
XLogP0.98
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (4S,5E)-5-ethylidene-4-[2-oxo-2-(2-phenylethoxy)ethyl]-6-[(3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4H-pyran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5E)-5-ethylidene-4-[2-oxo-2-(2-phenylethoxy)ethyl]-6-[(3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4S,5E)-5-ethylidene-4-[2-oxo-2-(2-phenylethoxy)ethyl]-6-[(3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4H-pyran-3-carboxylate (CID 167002699) is methyl (4S,5E)-5-ethylidene-4-[2-oxo-2-(2-phenylethoxy)ethyl]-6-[(3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4S,5E)-5-ethylidene-4-[2-oxo-2-(2-phenylethoxy)ethyl]-6-[(3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4S,5E)-5-ethylidene-4-[2-oxo-2-(2-phenylethoxy)ethyl]-6-[(3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4H-pyran-3-carboxylate is C/C=C1/C(OC2OC(C)[C@@H](O)C(O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccccc1.
What is the InChIKey of methyl (4S,5E)-5-ethylidene-4-[2-oxo-2-(2-phenylethoxy)ethyl]-6-[(3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4H-pyran-3-carboxylate?
The InChIKey is KGADHUITLBJPIA-NKWFRANQSA-N. The full InChI is InChI=1S/C25H32O10/c1-4-16-17(12-19(26)32-11-10-15-8-6-5-7-9-15)18(23(30)31-3)13-33-24(16)35-25-22(29)21(28)20(27)14(2)34-25/h4-9,13-14,17,20-22,24-25,27-29H,10-12H2,1-3H3/b16-4+/t14?,17-,20+,21?,22+,24?,25?/m0/s1.
What are the key properties of methyl (4S,5E)-5-ethylidene-4-[2-oxo-2-(2-phenylethoxy)ethyl]-6-[(3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4H-pyran-3-carboxylate?
methyl (4S,5E)-5-ethylidene-4-[2-oxo-2-(2-phenylethoxy)ethyl]-6-[(3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4H-pyran-3-carboxylate has a molecular weight of 492.52 g/mol, XLogP of 0.98, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5E)-5-ethylidene-4-[2-oxo-2-(2-phenylethoxy)ethyl]-6-[(3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4H-pyran-3-carboxylate is sourced from PubChem (CID 167002699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).