1-(2,2-dimethyl-7-octyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-6-yl)propyl acetate

C27H38O5 — CID 134912097

IUPAC1-(2,2-dimethyl-7-octyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-6-yl)propyl acetate
SMILESCCCCCCCCc1c(C(CC)OC(C)=O)c2cc3c(cc2oc1=O)OC(C)(C)CC3
InChIInChI=1S/C27H38O5/c1-6-8-9-10-11-12-13-20-25(22(7-2)30-18(3)28)21-16-19-14-15-27(4,5)32-23(19)17-24(21)31-26(20)29/h16-17,22H,6-15H2,1-5H3
InChIKeyGQEPBAOZINKTEW-UHFFFAOYSA-N
MW442.60 g/mol
LogP6.81
Rot. Bonds10

About 1-(2,2-dimethyl-7-octyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-6-yl)propyl acetate

1-(2,2-dimethyl-7-octyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-6-yl)propyl acetate (PubChem CID 134912097) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-(2,2-dimethyl-7-octyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-6-yl)propyl acetate.

Molecular Properties

Compound Name1-(2,2-dimethyl-7-octyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-6-yl)propyl acetate
PubChem CID134912097
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Name1-(2,2-dimethyl-7-octyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-6-yl)propyl acetate
SMILESCCCCCCCCc1c(C(CC)OC(C)=O)c2cc3c(cc2oc1=O)OC(C)(C)CC3
InChIInChI=1S/C27H38O5/c1-6-8-9-10-11-12-13-20-25(22(7-2)30-18(3)28)21-16-19-14-15-27(4,5)32-23(19)17-24(21)31-26(20)29/h16-17,22H,6-15H2,1-5H3
InChIKeyGQEPBAOZINKTEW-UHFFFAOYSA-N
XLogP6.81
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.81
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'}

Analyze 1-(2,2-dimethyl-7-octyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-6-yl)propyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-dimethoxyphenyl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide
CID 4869209
N-[3-(furan-2-yl)propyl]-N-methyl-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide
CID 8016596
N-(1-hydroxy-3-phenylpropan-2-yl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide
CID 73257002
N-(2-morpholin-4-ylethyl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide
CID 4869685
4-[[(2S)-2-phenyl-2-[[2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetyl]amino]acetyl]amino]butanoic acid
CID 40816680
5-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one
CID 5318636
methyl 3-[3-(6-methyl-8-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-7-yl)propanoylamino]propanoate
CID 91637116
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206
(2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate
CID 7101778
N-(4,7-dihydroxy-2-oxochromen-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
CID 154091225
6-chloro-3-hexyl-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one
CID 40545512
6-chloro-3-hexyl-4-methyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
CID 40545511

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-7-octyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-6-yl)propyl acetate?
The IUPAC name of 1-(2,2-dimethyl-7-octyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-6-yl)propyl acetate (CID 134912097) is 1-(2,2-dimethyl-7-octyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-6-yl)propyl acetate.
What is the SMILES notation for 1-(2,2-dimethyl-7-octyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-6-yl)propyl acetate?
The canonical SMILES for 1-(2,2-dimethyl-7-octyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-6-yl)propyl acetate is CCCCCCCCc1c(C(CC)OC(C)=O)c2cc3c(cc2oc1=O)OC(C)(C)CC3.
What is the InChIKey of 1-(2,2-dimethyl-7-octyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-6-yl)propyl acetate?
The InChIKey is GQEPBAOZINKTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O5/c1-6-8-9-10-11-12-13-20-25(22(7-2)30-18(3)28)21-16-19-14-15-27(4,5)32-23(19)17-24(21)31-26(20)29/h16-17,22H,6-15H2,1-5H3.
What are the key properties of 1-(2,2-dimethyl-7-octyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-6-yl)propyl acetate?
1-(2,2-dimethyl-7-octyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-6-yl)propyl acetate has a molecular weight of 442.60 g/mol, XLogP of 6.81, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-7-octyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-6-yl)propyl acetate is sourced from PubChem (CID 134912097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).