methyl 3a,5-dimethyl-2-oxo-3b,4,6,6a,7,7a-hexahydro-3H-pentaleno[2,1-b]furan-5-carboxylate

C14H20O4 — CID 134860690

IUPACmethyl 3a,5-dimethyl-2-oxo-3b,4,6,6a,7,7a-hexahydro-3H-pentaleno[2,1-b]furan-5-carboxylate
SMILESCOC(=O)C1(C)CC2CC3OC(=O)CC3(C)C2C1
InChIInChI=1S/C14H20O4/c1-13(12(16)17-3)5-8-4-10-14(2,9(8)6-13)7-11(15)18-10/h8-10H,4-7H2,1-3H3
InChIKeyZRBCVOHGTBAGDG-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.92
Rot. Bonds1

About methyl 3a,5-dimethyl-2-oxo-3b,4,6,6a,7,7a-hexahydro-3H-pentaleno[2,1-b]furan-5-carboxylate

methyl 3a,5-dimethyl-2-oxo-3b,4,6,6a,7,7a-hexahydro-3H-pentaleno[2,1-b]furan-5-carboxylate (PubChem CID 134860690) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 3a,5-dimethyl-2-oxo-3b,4,6,6a,7,7a-hexahydro-3H-pentaleno[2,1-b]furan-5-carboxylate.

Molecular Properties

Compound Namemethyl 3a,5-dimethyl-2-oxo-3b,4,6,6a,7,7a-hexahydro-3H-pentaleno[2,1-b]furan-5-carboxylate
PubChem CID134860690
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl 3a,5-dimethyl-2-oxo-3b,4,6,6a,7,7a-hexahydro-3H-pentaleno[2,1-b]furan-5-carboxylate
SMILESCOC(=O)C1(C)CC2CC3OC(=O)CC3(C)C2C1
InChIInChI=1S/C14H20O4/c1-13(12(16)17-3)5-8-4-10-14(2,9(8)6-13)7-11(15)18-10/h8-10H,4-7H2,1-3H3
InChIKeyZRBCVOHGTBAGDG-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3a,5-dimethyl-2-oxo-3b,4,6,6a,7,7a-hexahydro-3H-pentaleno[2,1-b]furan-5-carboxylate with MolForge

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Related Compounds

(2AS,4AS,6R,9AS,9BR)-3,3,6-Trimethyldecahydro-2-oxacycloocta[CD]pentalene-1,5-dione
CID 10911945
4H-3a,6-Methanobenzofuran-2(3H)-one, tetrahydro-8,8-dimethyl-
CID 223822
(3aR,6aS)-4,4-dimethyl-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 15259808
(1S,3aR,4R,6aS)-6a-methyl-1-(3-oxobutyl)-4-propan-2-yl-3a,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3-one
CID 44512746
Octahydro-2H-pentaleno[1,6-bc]furan-2-one
CID 10307876
(1S,4R,7R,10S)-2-oxatricyclo[5.2.1.04,10]decan-3-one
CID 11332566
ethyl 2-[(3aR,6aS)-2,5,5-trimethyl-1,3-dioxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate
CID 11437050
[(3R,3aR,3bR,4R,6aS,7aS)-3,3a,5,5-tetramethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-4-yl] acetate
CID 56590832
dimethyl (3aS,4aS,7aR,7bR)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate
CID 101373749
dimethyl (3aR,4aS,7aR,7bS)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate
CID 101373751
(4S,7S,9R,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridecane-2,8-dione
CID 134971433
(1S,4R,8S)-6-iodo-8-methyl-2-oxatricyclo[5.2.1.04,10]decan-3-one
CID 134992843

Frequently Asked Questions

What is the IUPAC name of methyl 3a,5-dimethyl-2-oxo-3b,4,6,6a,7,7a-hexahydro-3H-pentaleno[2,1-b]furan-5-carboxylate?
The IUPAC name of methyl 3a,5-dimethyl-2-oxo-3b,4,6,6a,7,7a-hexahydro-3H-pentaleno[2,1-b]furan-5-carboxylate (CID 134860690) is methyl 3a,5-dimethyl-2-oxo-3b,4,6,6a,7,7a-hexahydro-3H-pentaleno[2,1-b]furan-5-carboxylate.
What is the SMILES notation for methyl 3a,5-dimethyl-2-oxo-3b,4,6,6a,7,7a-hexahydro-3H-pentaleno[2,1-b]furan-5-carboxylate?
The canonical SMILES for methyl 3a,5-dimethyl-2-oxo-3b,4,6,6a,7,7a-hexahydro-3H-pentaleno[2,1-b]furan-5-carboxylate is COC(=O)C1(C)CC2CC3OC(=O)CC3(C)C2C1.
What is the InChIKey of methyl 3a,5-dimethyl-2-oxo-3b,4,6,6a,7,7a-hexahydro-3H-pentaleno[2,1-b]furan-5-carboxylate?
The InChIKey is ZRBCVOHGTBAGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-13(12(16)17-3)5-8-4-10-14(2,9(8)6-13)7-11(15)18-10/h8-10H,4-7H2,1-3H3.
What are the key properties of methyl 3a,5-dimethyl-2-oxo-3b,4,6,6a,7,7a-hexahydro-3H-pentaleno[2,1-b]furan-5-carboxylate?
methyl 3a,5-dimethyl-2-oxo-3b,4,6,6a,7,7a-hexahydro-3H-pentaleno[2,1-b]furan-5-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3a,5-dimethyl-2-oxo-3b,4,6,6a,7,7a-hexahydro-3H-pentaleno[2,1-b]furan-5-carboxylate is sourced from PubChem (CID 134860690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).