7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one

C19H22O5 — CID 162902233

IUPAC7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one
SMILESCC(C)C(=O)Cc1c(OC[C@H]2OC2(C)C)ccc2ccc(=O)oc12
InChIInChI=1S/C19H22O5/c1-11(2)14(20)9-13-15(22-10-16-19(3,4)24-16)7-5-12-6-8-17(21)23-18(12)13/h5-8,11,16H,9-10H2,1-4H3/t16-/m1/s1
InChIKeyGQNWYSYOSQOHAT-MRXNPFEDSA-N
MW330.38 g/mol
LogP3.12
Rot. Bonds6

About 7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one

7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one (PubChem CID 162902233) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is 7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one.

Molecular Properties

Compound Name7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one
PubChem CID162902233
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one
SMILESCC(C)C(=O)Cc1c(OC[C@H]2OC2(C)C)ccc2ccc(=O)oc12
InChIInChI=1S/C19H22O5/c1-11(2)14(20)9-13-15(22-10-16-19(3,4)24-16)7-5-12-6-8-17(21)23-18(12)13/h5-8,11,16H,9-10H2,1-4H3/t16-/m1/s1
InChIKeyGQNWYSYOSQOHAT-MRXNPFEDSA-N
XLogP3.12
TPSA69.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one
CID 46831976
2-(7-methoxy-2-oxochromen-8-yl)acetyl chloride
CID 143778667
7-methoxy-8-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]chromen-2-one
CID 162849086
7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one
CID 163041261
7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one
CID 163041260
8-(hydroxymethyl)-7-methoxychromen-2-one
CID 1051542
7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-8-methoxychromen-2-one
CID 78384883
7-methoxy-8-propylchromen-2-one
CID 141186170
methyl 6-[8-(3-methylbutyl)-2-oxochromen-7-yl]oxyhexanoate
CID 54770007
8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
CID 13343540
8-[(1S,2S,3S,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one
CID 14409181
7-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethoxy]chromen-2-one
CID 58868616

Frequently Asked Questions

What is the IUPAC name of 7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one?
The IUPAC name of 7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one (CID 162902233) is 7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one.
What is the SMILES notation for 7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one?
The canonical SMILES for 7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one is CC(C)C(=O)Cc1c(OC[C@H]2OC2(C)C)ccc2ccc(=O)oc12.
What is the InChIKey of 7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one?
The InChIKey is GQNWYSYOSQOHAT-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22O5/c1-11(2)14(20)9-13-15(22-10-16-19(3,4)24-16)7-5-12-6-8-17(21)23-18(12)13/h5-8,11,16H,9-10H2,1-4H3/t16-/m1/s1.
What are the key properties of 7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one?
7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one has a molecular weight of 330.38 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one is sourced from PubChem (CID 162902233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).