methyl (4S,5Z,6R)-5-ethylidene-6-hydroxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate

C19H22O7 — CID 137487767

IUPACmethyl (4S,5Z,6R)-5-ethylidene-6-hydroxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate
SMILESC/C=C1\[C@H](O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)cc1
InChIInChI=1S/C19H22O7/c1-3-14-15(16(18(22)24-2)11-26-19(14)23)10-17(21)25-9-8-12-4-6-13(20)7-5-12/h3-7,11,15,19-20,23H,8-10H2,1-2H3/b14-3-/t15-,19+/m0/s1
InChIKeyZJRZKUMVZLKDPM-SECQSIBSSA-N
MW362.38 g/mol
LogP1.84
Rot. Bonds6

About methyl (4S,5Z,6R)-5-ethylidene-6-hydroxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate

methyl (4S,5Z,6R)-5-ethylidene-6-hydroxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate (PubChem CID 137487767) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is methyl (4S,5Z,6R)-5-ethylidene-6-hydroxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5Z,6R)-5-ethylidene-6-hydroxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate
PubChem CID137487767
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Namemethyl (4S,5Z,6R)-5-ethylidene-6-hydroxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate
SMILESC/C=C1\[C@H](O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)cc1
InChIInChI=1S/C19H22O7/c1-3-14-15(16(18(22)24-2)11-26-19(14)23)10-17(21)25-9-8-12-4-6-13(20)7-5-12/h3-7,11,15,19-20,23H,8-10H2,1-2H3/b14-3-/t15-,19+/m0/s1
InChIKeyZJRZKUMVZLKDPM-SECQSIBSSA-N
XLogP1.84
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5Z,6R)-5-ethylidene-6-hydroxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4S,5Z,6R)-5-ethylidene-6-hydroxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate (CID 137487767) is methyl (4S,5Z,6R)-5-ethylidene-6-hydroxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4S,5Z,6R)-5-ethylidene-6-hydroxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4S,5Z,6R)-5-ethylidene-6-hydroxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate is C/C=C1\[C@H](O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)cc1.
What is the InChIKey of methyl (4S,5Z,6R)-5-ethylidene-6-hydroxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate?
The InChIKey is ZJRZKUMVZLKDPM-SECQSIBSSA-N. The full InChI is InChI=1S/C19H22O7/c1-3-14-15(16(18(22)24-2)11-26-19(14)23)10-17(21)25-9-8-12-4-6-13(20)7-5-12/h3-7,11,15,19-20,23H,8-10H2,1-2H3/b14-3-/t15-,19+/m0/s1.
What are the key properties of methyl (4S,5Z,6R)-5-ethylidene-6-hydroxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate?
methyl (4S,5Z,6R)-5-ethylidene-6-hydroxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5Z,6R)-5-ethylidene-6-hydroxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 137487767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).