[3-[3-(furan-2-yl)propyl]-6-methyl-2-oxopyran-4-yl] 2,2-dimethylpropanoate

C18H22O5 — CID 102247234

IUPAC[3-[3-(furan-2-yl)propyl]-6-methyl-2-oxopyran-4-yl] 2,2-dimethylpropanoate
SMILESCc1cc(OC(=O)C(C)(C)C)c(CCCc2ccco2)c(=O)o1
InChIInChI=1S/C18H22O5/c1-12-11-15(23-17(20)18(2,3)4)14(16(19)22-12)9-5-7-13-8-6-10-21-13/h6,8,10-11H,5,7,9H2,1-4H3
InChIKeyOTLWGLQTZLHLHW-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.67
Rot. Bonds5

About [3-[3-(furan-2-yl)propyl]-6-methyl-2-oxopyran-4-yl] 2,2-dimethylpropanoate

[3-[3-(furan-2-yl)propyl]-6-methyl-2-oxopyran-4-yl] 2,2-dimethylpropanoate (PubChem CID 102247234) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is [3-[3-(furan-2-yl)propyl]-6-methyl-2-oxopyran-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[3-(furan-2-yl)propyl]-6-methyl-2-oxopyran-4-yl] 2,2-dimethylpropanoate
PubChem CID102247234
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name[3-[3-(furan-2-yl)propyl]-6-methyl-2-oxopyran-4-yl] 2,2-dimethylpropanoate
SMILESCc1cc(OC(=O)C(C)(C)C)c(CCCc2ccco2)c(=O)o1
InChIInChI=1S/C18H22O5/c1-12-11-15(23-17(20)18(2,3)4)14(16(19)22-12)9-5-7-13-8-6-10-21-13/h6,8,10-11H,5,7,9H2,1-4H3
InChIKeyOTLWGLQTZLHLHW-UHFFFAOYSA-N
XLogP3.67
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[3-(furan-2-yl)propanoyl]-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate
CID 102280687
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate
CID 19182034
tert-butyl 3-(furan-2-yl)propanoate
CID 63897010
methyl N-[3-(furan-2-yl)propoxy]carbamate
CID 110315779
ethane;2-(3-methoxypropyl)furan
CID 144595726
3-(furan-2-yl)-N-methylpropan-1-amine
CID 2772204
[5-(furan-2-yl)-3-methylpent-1-en-3-yl] acetate
CID 101173715
1-(2,5-dimethoxyphenyl)-3-(furan-2-yl)propan-1-one
CID 105098345
5-(furan-2-yl)-2-methylpentanoic acid
CID 82075109
methyl 2-[4-(furan-2-yl)butan-2-ylamino]-2-methylpropanoate
CID 43726163
N-[3-(furan-2-yl)propoxy]-2,5-dimethoxybenzenesulfonamide
CID 110315822
2-[3-(furan-2-yl)propanoyl-methylamino]-2-methylpropanoic acid
CID 55123873

Frequently Asked Questions

What is the IUPAC name of [3-[3-(furan-2-yl)propyl]-6-methyl-2-oxopyran-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-[3-(furan-2-yl)propyl]-6-methyl-2-oxopyran-4-yl] 2,2-dimethylpropanoate (CID 102247234) is [3-[3-(furan-2-yl)propyl]-6-methyl-2-oxopyran-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[3-(furan-2-yl)propyl]-6-methyl-2-oxopyran-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[3-(furan-2-yl)propyl]-6-methyl-2-oxopyran-4-yl] 2,2-dimethylpropanoate is Cc1cc(OC(=O)C(C)(C)C)c(CCCc2ccco2)c(=O)o1.
What is the InChIKey of [3-[3-(furan-2-yl)propyl]-6-methyl-2-oxopyran-4-yl] 2,2-dimethylpropanoate?
The InChIKey is OTLWGLQTZLHLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-12-11-15(23-17(20)18(2,3)4)14(16(19)22-12)9-5-7-13-8-6-10-21-13/h6,8,10-11H,5,7,9H2,1-4H3.
What are the key properties of [3-[3-(furan-2-yl)propyl]-6-methyl-2-oxopyran-4-yl] 2,2-dimethylpropanoate?
[3-[3-(furan-2-yl)propyl]-6-methyl-2-oxopyran-4-yl] 2,2-dimethylpropanoate has a molecular weight of 318.37 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(furan-2-yl)propyl]-6-methyl-2-oxopyran-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102247234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).