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

C16H20O4 — CID 102313799

IUPACmethyl (4aS,5R,6aR,9aR)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate
SMILESC=C1C(=O)OC[C@H]2[C@H](C(=O)OC)C[C@@H]3C(C)=C(C)C[C@@]132
InChIInChI=1S/C16H20O4/c1-8-6-16-10(3)14(17)20-7-13(16)11(15(18)19-4)5-12(16)9(8)2/h11-13H,3,5-7H2,1-2,4H3/t11-,12-,13+,16-/m1/s1
InChIKeyZSBCVTGUEKMJFZ-NFFDBFGFSA-N
MW276.33 g/mol
LogP2.25
Rot. Bonds1

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

methyl (4aS,5R,6aR,9aR)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate (PubChem CID 102313799) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl (4aS,5R,6aR,9aR)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,5R,6aR,9aR)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate
PubChem CID102313799
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl (4aS,5R,6aR,9aR)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate
SMILESC=C1C(=O)OC[C@H]2[C@H](C(=O)OC)C[C@@H]3C(C)=C(C)C[C@@]132
InChIInChI=1S/C16H20O4/c1-8-6-16-10(3)14(17)20-7-13(16)11(15(18)19-4)5-12(16)9(8)2/h11-13H,3,5-7H2,1-2,4H3/t11-,12-,13+,16-/m1/s1
InChIKeyZSBCVTGUEKMJFZ-NFFDBFGFSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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
pentalenolactone D(1-)
CID 26195264
pentalenolactone E(1-)
CID 70679014
methyl (4aS,5R,6aR,7S,9aR)-7-methyl-1-methylidene-2,8-dioxo-4a,5,6,6a,7,9-hexahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylate
CID 102313800
(1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
CID 162865711
methyl (4aR,6aS,9aR)-8,8-dimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate
CID 11129175
1-Methyl-6-[2-(2-methylprop-2-enoyloxy)ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 70462826
Bis(2-methylpropyl) 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 70925848
(4aR,6aS,9aR)-1,2,4,4a,6a,7,8,9-Octahydro-8,8-dimethyl-1-methylene-2-oxopentaleno[1,6a-c]pyran-5-carboxylic acid
CID 75130819
Dibutyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 123449221
Dioctyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 123460824

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,5R,6aR,9aR)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate?
The IUPAC name of methyl (4aS,5R,6aR,9aR)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate (CID 102313799) is methyl (4aS,5R,6aR,9aR)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate.
What is the SMILES notation for methyl (4aS,5R,6aR,9aR)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate?
The canonical SMILES for methyl (4aS,5R,6aR,9aR)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate is C=C1C(=O)OC[C@H]2[C@H](C(=O)OC)C[C@@H]3C(C)=C(C)C[C@@]132.
What is the InChIKey of methyl (4aS,5R,6aR,9aR)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate?
The InChIKey is ZSBCVTGUEKMJFZ-NFFDBFGFSA-N. The full InChI is InChI=1S/C16H20O4/c1-8-6-16-10(3)14(17)20-7-13(16)11(15(18)19-4)5-12(16)9(8)2/h11-13H,3,5-7H2,1-2,4H3/t11-,12-,13+,16-/m1/s1.
What are the key properties of methyl (4aS,5R,6aR,9aR)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate?
methyl (4aS,5R,6aR,9aR)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,5R,6aR,9aR)-7,8-dimethyl-1-methylidene-2-oxo-4,4a,5,6,6a,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate is sourced from PubChem (CID 102313799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).