6,8-dimethoxy-7-[(3E,7E)-2-methylnona-3,7-dien-2-yl]oxychromen-2-one

C21H26O5 — CID 170982258

IUPAC6,8-dimethoxy-7-[(3E,7E)-2-methylnona-3,7-dien-2-yl]oxychromen-2-one
SMILESC/C=C/CC/C=C/C(C)(C)Oc1c(OC)cc2ccc(=O)oc2c1OC
InChIInChI=1S/C21H26O5/c1-6-7-8-9-10-13-21(2,3)26-19-16(23-4)14-15-11-12-17(22)25-18(15)20(19)24-5/h6-7,10-14H,8-9H2,1-5H3/b7-6+,13-10+
InChIKeyDTHDVEMSWAGMKQ-FCXQYMQBSA-N
MW358.43 g/mol
LogP4.88
Rot. Bonds8

About 6,8-dimethoxy-7-[(3E,7E)-2-methylnona-3,7-dien-2-yl]oxychromen-2-one

6,8-dimethoxy-7-[(3E,7E)-2-methylnona-3,7-dien-2-yl]oxychromen-2-one (PubChem CID 170982258) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is 6,8-dimethoxy-7-[(3E,7E)-2-methylnona-3,7-dien-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name6,8-dimethoxy-7-[(3E,7E)-2-methylnona-3,7-dien-2-yl]oxychromen-2-one
PubChem CID170982258
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name6,8-dimethoxy-7-[(3E,7E)-2-methylnona-3,7-dien-2-yl]oxychromen-2-one
SMILESC/C=C/CC/C=C/C(C)(C)Oc1c(OC)cc2ccc(=O)oc2c1OC
InChIInChI=1S/C21H26O5/c1-6-7-8-9-10-13-21(2,3)26-19-16(23-4)14-15-11-12-17(22)25-18(15)20(19)24-5/h6-7,10-14H,8-9H2,1-5H3/b7-6+,13-10+
InChIKeyDTHDVEMSWAGMKQ-FCXQYMQBSA-N
XLogP4.88
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
6,8-dimethoxy-7-nitrochromen-2-one
CID 134989897
9-(2-methylbut-3-en-2-yloxy)furo[3,2-g]chromen-7-one
CID 71331273
7-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-6,8-dimethoxychromen-2-one
CID 162930565
6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 5318566
7-[2-hydroxy-3-[3-(2-methylprop-1-enyl)oxiran-2-yl]butoxy]-6,8-dimethoxychromen-2-one
CID 72681721
7-hydroxy-8-methoxy-2-oxochromene-6-carbaldehyde
CID 15108317
6-methoxythieno[2,3-h]chromen-2-one
CID 14235198
6-(3-ethoxy-3-methylbut-1-enyl)-7-methoxychromen-2-one
CID 162950846
9-methoxyfuro[3,2-g]chromene-3,7-dione
CID 141257302
6,7-dimethoxychromen-2-one
CID 159563577

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethoxy-7-[(3E,7E)-2-methylnona-3,7-dien-2-yl]oxychromen-2-one?
The IUPAC name of 6,8-dimethoxy-7-[(3E,7E)-2-methylnona-3,7-dien-2-yl]oxychromen-2-one (CID 170982258) is 6,8-dimethoxy-7-[(3E,7E)-2-methylnona-3,7-dien-2-yl]oxychromen-2-one.
What is the SMILES notation for 6,8-dimethoxy-7-[(3E,7E)-2-methylnona-3,7-dien-2-yl]oxychromen-2-one?
The canonical SMILES for 6,8-dimethoxy-7-[(3E,7E)-2-methylnona-3,7-dien-2-yl]oxychromen-2-one is C/C=C/CC/C=C/C(C)(C)Oc1c(OC)cc2ccc(=O)oc2c1OC.
What is the InChIKey of 6,8-dimethoxy-7-[(3E,7E)-2-methylnona-3,7-dien-2-yl]oxychromen-2-one?
The InChIKey is DTHDVEMSWAGMKQ-FCXQYMQBSA-N. The full InChI is InChI=1S/C21H26O5/c1-6-7-8-9-10-13-21(2,3)26-19-16(23-4)14-15-11-12-17(22)25-18(15)20(19)24-5/h6-7,10-14H,8-9H2,1-5H3/b7-6+,13-10+.
What are the key properties of 6,8-dimethoxy-7-[(3E,7E)-2-methylnona-3,7-dien-2-yl]oxychromen-2-one?
6,8-dimethoxy-7-[(3E,7E)-2-methylnona-3,7-dien-2-yl]oxychromen-2-one has a molecular weight of 358.43 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethoxy-7-[(3E,7E)-2-methylnona-3,7-dien-2-yl]oxychromen-2-one is sourced from PubChem (CID 170982258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).