methyl (4aR,6aS,9aR)-8,8-dimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate

C15H20O4 — CID 11129175

IUPACmethyl (4aR,6aS,9aR)-8,8-dimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate
SMILESCOC(=O)C1=C[C@@H]2CC(C)(C)C[C@@]23CC(=O)OC[C@@H]13
InChIInChI=1S/C15H20O4/c1-14(2)5-9-4-10(13(17)18-3)11-7-19-12(16)6-15(9,11)8-14/h4,9,11H,5-8H2,1-3H3/t9-,11+,15+/m1/s1
InChIKeyAVAFUEPRXLHQPO-VPJDZLOFSA-N
MW264.32 g/mol
LogP2.09
Rot. Bonds1

About methyl (4aR,6aS,9aR)-8,8-dimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate

methyl (4aR,6aS,9aR)-8,8-dimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate (PubChem CID 11129175) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl (4aR,6aS,9aR)-8,8-dimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,6aS,9aR)-8,8-dimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate
PubChem CID11129175
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl (4aR,6aS,9aR)-8,8-dimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate
SMILESCOC(=O)C1=C[C@@H]2CC(C)(C)C[C@@]23CC(=O)OC[C@@H]13
InChIInChI=1S/C15H20O4/c1-14(2)5-9-4-10(13(17)18-3)11-7-19-12(16)6-15(9,11)8-14/h4,9,11H,5-8H2,1-3H3/t9-,11+,15+/m1/s1
InChIKeyAVAFUEPRXLHQPO-VPJDZLOFSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4aR,6aS,9aR)-8,8-dimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate with MolForge

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Related Compounds

Pentalenolactone D
CID 15127669
Pentalenolactone E
CID 11054473
(4aR,9aR)-8,8-dimethyl-1-methylidene-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid
CID 45782833
6,7-Dimethyl-4-methylene-3-oxo-1,3,4,7,7a,9a-hexahydropentaleno(1,6a-c)pyran-9-carboxylic acid
CID 286636
(4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one
CID 15450497
(2'S,3aR,7R,7aS)-2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-7,1'-cyclopentane]-2-one
CID 10105350
(6aS,9R,9aR,9bR)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one
CID 10537553
(6aR,9R,9aS,9bS)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one
CID 162872212
neopentalenolactone E
CID 90657849
(1S,4aR,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate
CID 90659185
(6aS,9S,9aR,9bR)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one
CID 10657224
(2'S,3aR,5S,7aR)-2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-5,1'-cyclopentane]-2-one
CID 101285178

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,6aS,9aR)-8,8-dimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate?
The IUPAC name of methyl (4aR,6aS,9aR)-8,8-dimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate (CID 11129175) is methyl (4aR,6aS,9aR)-8,8-dimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate.
What is the SMILES notation for methyl (4aR,6aS,9aR)-8,8-dimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate?
The canonical SMILES for methyl (4aR,6aS,9aR)-8,8-dimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate is COC(=O)C1=C[C@@H]2CC(C)(C)C[C@@]23CC(=O)OC[C@@H]13.
What is the InChIKey of methyl (4aR,6aS,9aR)-8,8-dimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate?
The InChIKey is AVAFUEPRXLHQPO-VPJDZLOFSA-N. The full InChI is InChI=1S/C15H20O4/c1-14(2)5-9-4-10(13(17)18-3)11-7-19-12(16)6-15(9,11)8-14/h4,9,11H,5-8H2,1-3H3/t9-,11+,15+/m1/s1.
What are the key properties of methyl (4aR,6aS,9aR)-8,8-dimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate?
methyl (4aR,6aS,9aR)-8,8-dimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,6aS,9aR)-8,8-dimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate is sourced from PubChem (CID 11129175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).