4-methyl-7-[6-[(4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]hexoxy]-4a,8a-dihydrochromen-2-one

C26H30O6 — CID 3590016

IUPAC4-methyl-7-[6-[(4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]hexoxy]-4a,8a-dihydrochromen-2-one
SMILESCC1=CC(=O)OC2C=C(OCCCCCCOC3=CC4OC(=O)C=C(C)C4C=C3)C=CC12
InChIInChI=1S/C26H30O6/c1-17-13-25(27)31-23-15-19(7-9-21(17)23)29-11-5-3-4-6-12-30-20-8-10-22-18(2)14-26(28)32-24(22)16-20/h7-10,13-16,21-24H,3-6,11-12H2,1-2H3
InChIKeyCYHWCPNPRKIKDS-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.46
Rot. Bonds9

About 4-methyl-7-[6-[(4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]hexoxy]-4a,8a-dihydrochromen-2-one

4-methyl-7-[6-[(4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]hexoxy]-4a,8a-dihydrochromen-2-one (PubChem CID 3590016) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is 4-methyl-7-[6-[(4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]hexoxy]-4a,8a-dihydrochromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[6-[(4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]hexoxy]-4a,8a-dihydrochromen-2-one
PubChem CID3590016
Molecular FormulaC26H30O6
Molecular Weight438.52 g/mol
Exact Mass438.20
IUPAC Name4-methyl-7-[6-[(4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]hexoxy]-4a,8a-dihydrochromen-2-one
SMILESCC1=CC(=O)OC2C=C(OCCCCCCOC3=CC4OC(=O)C=C(C)C4C=C3)C=CC12
InChIInChI=1S/C26H30O6/c1-17-13-25(27)31-23-15-19(7-9-21(17)23)29-11-5-3-4-6-12-30-20-8-10-22-18(2)14-26(28)32-24(22)16-20/h7-10,13-16,21-24H,3-6,11-12H2,1-2H3
InChIKeyCYHWCPNPRKIKDS-UHFFFAOYSA-N
XLogP4.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-methyl-7-[6-[(4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]hexoxy]-4a,8a-dihydrochromen-2-one with MolForge

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Related Compounds

Phomopsinone A
CID 101578423
7-methyl-2-octyl-2H-pyrano[4,3-b]pyran-5-one
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Dehydromonacolin N
CID 56957482
10-(1,1-Dimethylallyl)-5-methoxy-2,2-dimethyl-9a,10-dihydropyrano[3,2-g]chromen-8-one
CID 71588362
4-methoxy-7-propyl-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one
CID 163064927
methyl 4-[(2Z,4E)-1-fluoro-4-methoxyhexa-2,4-dien-2-yl]-2-methyl-4a,8a-dihydro-2H-chromene-6-carboxylate
CID 163665764
(5aS,7S)-7-Isopropenyl-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
CID 10539141
3-Methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
CID 10656436
methyl 6-cyclohexyl-3-ethyl-2-propyl-2H-pyran-5-carboxylate
CID 56641001
methyl 2-methyl-6,7,8,8a-tetrahydro-5H-chromene-3-carboxylate
CID 56641006
3-[(E)-prop-1-enyl]-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
CID 20812179
(5aS)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
CID 34179329

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[6-[(4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]hexoxy]-4a,8a-dihydrochromen-2-one?
The IUPAC name of 4-methyl-7-[6-[(4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]hexoxy]-4a,8a-dihydrochromen-2-one (CID 3590016) is 4-methyl-7-[6-[(4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]hexoxy]-4a,8a-dihydrochromen-2-one.
What is the SMILES notation for 4-methyl-7-[6-[(4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]hexoxy]-4a,8a-dihydrochromen-2-one?
The canonical SMILES for 4-methyl-7-[6-[(4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]hexoxy]-4a,8a-dihydrochromen-2-one is CC1=CC(=O)OC2C=C(OCCCCCCOC3=CC4OC(=O)C=C(C)C4C=C3)C=CC12.
What is the InChIKey of 4-methyl-7-[6-[(4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]hexoxy]-4a,8a-dihydrochromen-2-one?
The InChIKey is CYHWCPNPRKIKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O6/c1-17-13-25(27)31-23-15-19(7-9-21(17)23)29-11-5-3-4-6-12-30-20-8-10-22-18(2)14-26(28)32-24(22)16-20/h7-10,13-16,21-24H,3-6,11-12H2,1-2H3.
What are the key properties of 4-methyl-7-[6-[(4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]hexoxy]-4a,8a-dihydrochromen-2-one?
4-methyl-7-[6-[(4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]hexoxy]-4a,8a-dihydrochromen-2-one has a molecular weight of 438.52 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[6-[(4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl)oxy]hexoxy]-4a,8a-dihydrochromen-2-one is sourced from PubChem (CID 3590016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).