methyl 8-hydroxy-2-[(2S)-2-hydroxypropyl]-7-methoxy-4-oxochromene-5-carboxylate

C15H16O7 — CID 139591334

IUPACmethyl 8-hydroxy-2-[(2S)-2-hydroxypropyl]-7-methoxy-4-oxochromene-5-carboxylate
SMILESCOC(=O)c1cc(OC)c(O)c2oc(C[C@H](C)O)cc(=O)c12
InChIInChI=1S/C15H16O7/c1-7(16)4-8-5-10(17)12-9(15(19)21-3)6-11(20-2)13(18)14(12)22-8/h5-7,16,18H,4H2,1-3H3/t7-/m0/s1
InChIKeyFOHOTYGWIQNHKY-ZETCQYMHSA-N
MW308.29 g/mol
LogP1.22
Rot. Bonds4

About methyl 8-hydroxy-2-[(2S)-2-hydroxypropyl]-7-methoxy-4-oxochromene-5-carboxylate

methyl 8-hydroxy-2-[(2S)-2-hydroxypropyl]-7-methoxy-4-oxochromene-5-carboxylate (PubChem CID 139591334) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is methyl 8-hydroxy-2-[(2S)-2-hydroxypropyl]-7-methoxy-4-oxochromene-5-carboxylate.

Molecular Properties

Compound Namemethyl 8-hydroxy-2-[(2S)-2-hydroxypropyl]-7-methoxy-4-oxochromene-5-carboxylate
PubChem CID139591334
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Namemethyl 8-hydroxy-2-[(2S)-2-hydroxypropyl]-7-methoxy-4-oxochromene-5-carboxylate
SMILESCOC(=O)c1cc(OC)c(O)c2oc(C[C@H](C)O)cc(=O)c12
InChIInChI=1S/C15H16O7/c1-7(16)4-8-5-10(17)12-9(15(19)21-3)6-11(20-2)13(18)14(12)22-8/h5-7,16,18H,4H2,1-3H3/t7-/m0/s1
InChIKeyFOHOTYGWIQNHKY-ZETCQYMHSA-N
XLogP1.22
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7,8-dihydroxy-2-[(2S)-2-hydroxypropyl]-5-methylchromen-4-one
CID 139591650
5,8-dihydroxy-7-methoxy-2-methylchromen-4-one
CID 75361247
5-hydroxy-6-(5-hydroxy-2-methyl-3-oxohexyl)-7-methoxy-2-methylchromen-4-one
CID 139586252
methyl 2-(2-hydroxyacetyl)oxy-4,5-dimethoxybenzoate
CID 130260315
methyl 4-hydroxy-3-(1-hydroxyethyl)-5-methoxybenzoate
CID 117325019
methyl 5-amino-2-hydroxy-3-methoxybenzoate;propane
CID 169174711
dimethyl 2,11-dihydroxy-4,6,7,9-tetramethoxy-3,10-dioxoperylene-1,12-dicarboxylate
CID 135545220
4,5-dimethoxy-2-methoxycarbonylbenzoic acid
CID 23423205
3-(4-hydroxy-2-methoxy-5-methoxycarbonylphenyl)-2-methylpropanoic acid
CID 117424095
6-(2-hydroxypropyl)-5-methoxy-1,3-benzoxathiol-2-one
CID 117353194
1-(7-ethoxy-1-benzofuran-2-yl)propan-2-ol
CID 82264246
methyl 6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylate
CID 163045284

Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-2-[(2S)-2-hydroxypropyl]-7-methoxy-4-oxochromene-5-carboxylate?
The IUPAC name of methyl 8-hydroxy-2-[(2S)-2-hydroxypropyl]-7-methoxy-4-oxochromene-5-carboxylate (CID 139591334) is methyl 8-hydroxy-2-[(2S)-2-hydroxypropyl]-7-methoxy-4-oxochromene-5-carboxylate.
What is the SMILES notation for methyl 8-hydroxy-2-[(2S)-2-hydroxypropyl]-7-methoxy-4-oxochromene-5-carboxylate?
The canonical SMILES for methyl 8-hydroxy-2-[(2S)-2-hydroxypropyl]-7-methoxy-4-oxochromene-5-carboxylate is COC(=O)c1cc(OC)c(O)c2oc(C[C@H](C)O)cc(=O)c12.
What is the InChIKey of methyl 8-hydroxy-2-[(2S)-2-hydroxypropyl]-7-methoxy-4-oxochromene-5-carboxylate?
The InChIKey is FOHOTYGWIQNHKY-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H16O7/c1-7(16)4-8-5-10(17)12-9(15(19)21-3)6-11(20-2)13(18)14(12)22-8/h5-7,16,18H,4H2,1-3H3/t7-/m0/s1.
What are the key properties of methyl 8-hydroxy-2-[(2S)-2-hydroxypropyl]-7-methoxy-4-oxochromene-5-carboxylate?
methyl 8-hydroxy-2-[(2S)-2-hydroxypropyl]-7-methoxy-4-oxochromene-5-carboxylate has a molecular weight of 308.29 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-2-[(2S)-2-hydroxypropyl]-7-methoxy-4-oxochromene-5-carboxylate is sourced from PubChem (CID 139591334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).