(5,7-dimethoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate;ethane

C18H24O6 — CID 142122957

IUPAC(5,7-dimethoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate;ethane
SMILESCC.COc1cc(OC)c2c(COC(=O)C(C)C)cc(=O)oc2c1
InChIInChI=1S/C16H18O6.C2H6/c1-9(2)16(18)21-8-10-5-14(17)22-13-7-11(19-3)6-12(20-4)15(10)13;1-2/h5-7,9H,8H2,1-4H3;1-2H3
InChIKeyLWJQGQGQTFDBTO-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.54
Rot. Bonds5

About (5,7-dimethoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate;ethane

(5,7-dimethoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate;ethane (PubChem CID 142122957) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is (5,7-dimethoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate;ethane.

Molecular Properties

Compound Name(5,7-dimethoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate;ethane
PubChem CID142122957
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name(5,7-dimethoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate;ethane
SMILESCC.COc1cc(OC)c2c(COC(=O)C(C)C)cc(=O)oc2c1
InChIInChI=1S/C16H18O6.C2H6/c1-9(2)16(18)21-8-10-5-14(17)22-13-7-11(19-3)6-12(20-4)15(10)13;1-2/h5-7,9H,8H2,1-4H3;1-2H3
InChIKeyLWJQGQGQTFDBTO-UHFFFAOYSA-N
XLogP3.54
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(5,7-diacetyloxy-2-oxochromen-4-yl)methyl acetate
CID 13167346
4,5-dihydroxy-7-methoxychromen-2-one
CID 82371903
[(1S)-1-carboxy-2-(5-hydroxy-7-methoxy-2-oxochromen-4-yl)ethyl]azanium
CID 102072650
(3-oxobenzo[f]chromen-1-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 51898667
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(2S)-2-amino-3-(7-hydroxy-5-methoxy-2-oxochromen-4-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 11349891
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55928619
4-(1,3-dioxolan-2-yl)-5,7-dimethoxychromen-2-one
CID 10934753
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806445
(6,7-dimethyl-2-oxochromen-4-yl)methyl 5,7-dimethoxy-1H-indole-2-carboxylate
CID 46543151
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766

Frequently Asked Questions

What is the IUPAC name of (5,7-dimethoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate;ethane?
The IUPAC name of (5,7-dimethoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate;ethane (CID 142122957) is (5,7-dimethoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate;ethane.
What is the SMILES notation for (5,7-dimethoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate;ethane?
The canonical SMILES for (5,7-dimethoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate;ethane is CC.COc1cc(OC)c2c(COC(=O)C(C)C)cc(=O)oc2c1.
What is the InChIKey of (5,7-dimethoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate;ethane?
The InChIKey is LWJQGQGQTFDBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6.C2H6/c1-9(2)16(18)21-8-10-5-14(17)22-13-7-11(19-3)6-12(20-4)15(10)13;1-2/h5-7,9H,8H2,1-4H3;1-2H3.
What are the key properties of (5,7-dimethoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate;ethane?
(5,7-dimethoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate;ethane has a molecular weight of 336.38 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dimethoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate;ethane is sourced from PubChem (CID 142122957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).