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

C15H17O4- — CID 90657849

IUPAC(4aR,9aR)-8,8-dimethyl-1-methylidene-3-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-5-carboxylate
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)/p-1/t9?,11-,15+/m0/s1
InChIKeyNMQMLYMVPLMPSU-BRIYQRAZSA-M
MW261.30 g/mol
LogP1.18
Rot. Bonds1

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

(4aR,9aR)-8,8-dimethyl-1-methylidene-3-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-5-carboxylate (PubChem CID 90657849) has the molecular formula C15H17O4- and a molecular weight of 261.30 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-carboxylate.

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-carboxylate
PubChem CID90657849
Molecular FormulaC15H17O4-
Molecular Weight261.30 g/mol
Exact Mass261.11
IUPAC Name(4aR,9aR)-8,8-dimethyl-1-methylidene-3-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-5-carboxylate
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)/p-1/t9?,11-,15+/m0/s1
InChIKeyNMQMLYMVPLMPSU-BRIYQRAZSA-M
XLogP1.18
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

neopentalenolactone F
CID 90658434
(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
pentalenolactone D(1-)
CID 26195264
pentalenolactone E(1-)
CID 70679014
neopentalenolactone D(1-)
CID 70679217
(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
(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
1,8,8-Trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylic acid
CID 24177553
methyl (4aR,6aS,9aR)-8,8-dimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate
CID 11129175
2-[6-[(2-Methylpropan-2-yl)oxycarbonyl]-1-bicyclo[2.2.1]hept-2-enyl]but-2-enedioic acid
CID 91088726
5-Oxatricyclo[5.2.1.03,8]dec-2-ene-4,6-dione
CID 151740083

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-carboxylate?
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-carboxylate (CID 90657849) is (4aR,9aR)-8,8-dimethyl-1-methylidene-3-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-5-carboxylate.
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-carboxylate?
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-carboxylate 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-carboxylate?
The InChIKey is NMQMLYMVPLMPSU-BRIYQRAZSA-M. 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)/p-1/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-carboxylate?
(4aR,9aR)-8,8-dimethyl-1-methylidene-3-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-5-carboxylate has a molecular weight of 261.30 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 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-carboxylate is sourced from PubChem (CID 90657849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).