(4aR,9aR)-8,8-dimethyl-1-methylidene-3-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-5-carboxylic acid

C15H18O4 — CID 90657850

IUPAC(4aR,9aR)-8,8-dimethyl-1-methylidene-3-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-5-carboxylic acid
SMILESC=C1OC(=O)C[C@H]2C(C(=O)O)=CC3CC(C)(C)C[C@@]132
InChIInChI=1S/C15H18O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,9,11H,1,5-7H2,2-3H3,(H,17,18)/t9?,11-,15+/m0/s1
InChIKeyNMQMLYMVPLMPSU-BRIYQRAZSA-N
MW262.31 g/mol
LogP2.51
Rot. Bonds1

About (4aR,9aR)-8,8-dimethyl-1-methylidene-3-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-5-carboxylic acid

(4aR,9aR)-8,8-dimethyl-1-methylidene-3-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-5-carboxylic acid (PubChem CID 90657850) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (4aR,9aR)-8,8-dimethyl-1-methylidene-3-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-5-carboxylic acid.

Molecular Properties

Compound Name(4aR,9aR)-8,8-dimethyl-1-methylidene-3-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-5-carboxylic acid
PubChem CID90657850
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(4aR,9aR)-8,8-dimethyl-1-methylidene-3-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-5-carboxylic acid
SMILESC=C1OC(=O)C[C@H]2C(C(=O)O)=CC3CC(C)(C)C[C@@]132
InChIInChI=1S/C15H18O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,9,11H,1,5-7H2,2-3H3,(H,17,18)/t9?,11-,15+/m0/s1
InChIKeyNMQMLYMVPLMPSU-BRIYQRAZSA-N
XLogP2.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,9aR)-8,8-dimethyl-1-methylidene-3-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-5-carboxylic acid 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 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
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
Neopentalenolactone D
CID 70679127
(E)-6-[(1'S,3S,6R,7S,7aS)-7-(3-methoxy-3-oxopropyl)-1'-methyl-3'-methylidene-6-prop-1-en-2-ylspiro[1,2,5,6,7,7a-hexahydroindene-3,2'-cyclopentane]-1'-yl]-2-methyl-4-oxohex-2-enoic acid
CID 101881056
Asperpene A
CID 156581845
neopentalenolactone D(1-)
CID 70679217
(1S,4aR,9aR)-8,8-dimethyl-3-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylic acid
CID 90658435
(1S,4aR,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylic acid
CID 90659186
6a-hydroxy-1,8,8-trimethyl-3-oxo-4,4a,7,9-tetrahydro-1H-pentaleno[6a,1-c]pyran-5-carboxylic acid
CID 23902318

Frequently Asked Questions

What is the IUPAC name of (4aR,9aR)-8,8-dimethyl-1-methylidene-3-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-5-carboxylic acid?
The IUPAC name of (4aR,9aR)-8,8-dimethyl-1-methylidene-3-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-5-carboxylic acid (CID 90657850) is (4aR,9aR)-8,8-dimethyl-1-methylidene-3-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-5-carboxylic acid.
What is the SMILES notation for (4aR,9aR)-8,8-dimethyl-1-methylidene-3-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-5-carboxylic acid?
The canonical SMILES for (4aR,9aR)-8,8-dimethyl-1-methylidene-3-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-5-carboxylic acid is C=C1OC(=O)C[C@H]2C(C(=O)O)=CC3CC(C)(C)C[C@@]132.
What is the InChIKey of (4aR,9aR)-8,8-dimethyl-1-methylidene-3-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-5-carboxylic acid?
The InChIKey is NMQMLYMVPLMPSU-BRIYQRAZSA-N. The full InChI is InChI=1S/C15H18O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,9,11H,1,5-7H2,2-3H3,(H,17,18)/t9?,11-,15+/m0/s1.
What are the key properties of (4aR,9aR)-8,8-dimethyl-1-methylidene-3-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-5-carboxylic acid?
(4aR,9aR)-8,8-dimethyl-1-methylidene-3-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-5-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aR)-8,8-dimethyl-1-methylidene-3-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-5-carboxylic acid is sourced from PubChem (CID 90657850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).