7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one

C16H18O6 — CID 163041260

IUPAC7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one
SMILESCOc1cc2ccc(=O)oc2c(OC)c1OC[C@@H]1OC1(C)C
InChIInChI=1S/C16H18O6/c1-16(2)11(22-16)8-20-14-10(18-3)7-9-5-6-12(17)21-13(9)15(14)19-4/h5-7,11H,8H2,1-4H3/t11-/m0/s1
InChIKeyZJHAMRQWRXSFLI-NSHDSACASA-N
MW306.31 g/mol
LogP2.37
Rot. Bonds5

About 7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one

7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one (PubChem CID 163041260) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one.

Molecular Properties

Compound Name7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one
PubChem CID163041260
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one
SMILESCOc1cc2ccc(=O)oc2c(OC)c1OC[C@@H]1OC1(C)C
InChIInChI=1S/C16H18O6/c1-16(2)11(22-16)8-20-14-10(18-3)7-9-5-6-12(17)21-13(9)15(14)19-4/h5-7,11H,8H2,1-4H3/t11-/m0/s1
InChIKeyZJHAMRQWRXSFLI-NSHDSACASA-N
XLogP2.37
TPSA70.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one
CID 163041261
7-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-6,8-dimethoxychromen-2-one
CID 162930565
7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]-6,8-dimethoxychromen-2-one
CID 162863758
7-[[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-6,8-dimethoxychromen-2-one
CID 25235276
6,8-dimethoxy-7-nitrochromen-2-one
CID 134989897
6-methoxythieno[2,3-h]chromen-2-one
CID 14235198
7-[2-hydroxy-3-[3-(2-methylprop-1-enyl)oxiran-2-yl]butoxy]-6,8-dimethoxychromen-2-one
CID 72681721
6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 5318566
7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-8-methoxychromen-2-one
CID 78384883
7-[[(1S,2S,6S)-2-(3-hydroxypropyl)-1,6-dimethyl-3-propan-2-ylidenecyclohexyl]methoxy]-6,8-dimethoxychromen-2-one
CID 163189592
[(1R,3S)-3-[(E)-5-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate
CID 163186295
6,8-dimethoxy-7-[(3E,7E)-2-methylnona-3,7-dien-2-yl]oxychromen-2-one
CID 170982258

Frequently Asked Questions

What is the IUPAC name of 7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one?
The IUPAC name of 7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one (CID 163041260) is 7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one.
What is the SMILES notation for 7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one?
The canonical SMILES for 7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one is COc1cc2ccc(=O)oc2c(OC)c1OC[C@@H]1OC1(C)C.
What is the InChIKey of 7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one?
The InChIKey is ZJHAMRQWRXSFLI-NSHDSACASA-N. The full InChI is InChI=1S/C16H18O6/c1-16(2)11(22-16)8-20-14-10(18-3)7-9-5-6-12(17)21-13(9)15(14)19-4/h5-7,11H,8H2,1-4H3/t11-/m0/s1.
What are the key properties of 7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one?
7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one has a molecular weight of 306.31 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one is sourced from PubChem (CID 163041260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).