(3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methyl-2-propan-2-ylpentanoate

C18H30O4 — CID 123444161

IUPAC(3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methyl-2-propan-2-ylpentanoate
SMILESCCCC(C)(C(=O)OC1C(C)CC2C(C)C(=O)OC21)C(C)C
InChIInChI=1S/C18H30O4/c1-7-8-18(6,10(2)3)17(20)22-14-11(4)9-13-12(5)16(19)21-15(13)14/h10-15H,7-9H2,1-6H3
InChIKeyFBHJQJZZPPLTEL-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.58
Rot. Bonds5

About (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methyl-2-propan-2-ylpentanoate

(3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methyl-2-propan-2-ylpentanoate (PubChem CID 123444161) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name(3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methyl-2-propan-2-ylpentanoate
PubChem CID123444161
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methyl-2-propan-2-ylpentanoate
SMILESCCCC(C)(C(=O)OC1C(C)CC2C(C)C(=O)OC21)C(C)C
InChIInChI=1S/C18H30O4/c1-7-8-18(6,10(2)3)17(20)22-14-11(4)9-13-12(5)16(19)21-15(13)14/h10-15H,7-9H2,1-6H3
InChIKeyFBHJQJZZPPLTEL-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-Methyl-2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-tert-butyl-2,4-dimethylpentanoate
CID 91264292
[3-Methyl-2-oxo-5-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 123427697
(3Ar,4r,5s,6as)-4-[(acetyloxy)methyl]-1-oxo-hexahydro-1h-cyclopenta[c]furan-5-yl acetate
CID 129759863
methyl 3-[(3aR,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]propanoate
CID 134979225
methyl 7-(3a-methyl-2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-4-yl)-7-hydroxyheptanoate
CID 289608
6-Methoxyhexahydrocyclopenta[b]furan-2-one
CID 556710
(5,6a-dimethyl-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate
CID 59302284
(4-Methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate
CID 59653727
(3-Cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate
CID 59815552
1-(3-Oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)ethyl 2,2-dimethylbutanoate
CID 59872458
2-(2,2-Dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-6-carboxylate
CID 67891415
1-(5-methyl-3-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-yl)ethyl 2,2-dimethylpropanoate
CID 68010115

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methyl-2-propan-2-ylpentanoate?
The IUPAC name of (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methyl-2-propan-2-ylpentanoate (CID 123444161) is (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methyl-2-propan-2-ylpentanoate.
What is the SMILES notation for (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methyl-2-propan-2-ylpentanoate?
The canonical SMILES for (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methyl-2-propan-2-ylpentanoate is CCCC(C)(C(=O)OC1C(C)CC2C(C)C(=O)OC21)C(C)C.
What is the InChIKey of (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methyl-2-propan-2-ylpentanoate?
The InChIKey is FBHJQJZZPPLTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-7-8-18(6,10(2)3)17(20)22-14-11(4)9-13-12(5)16(19)21-15(13)14/h10-15H,7-9H2,1-6H3.
What are the key properties of (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methyl-2-propan-2-ylpentanoate?
(3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methyl-2-propan-2-ylpentanoate has a molecular weight of 310.43 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 123444161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).