(1R,2R,3S,4R,7S,8S,9R,10R)-6-methoxycarbonylpentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5-carboxylic acid

C15H14O4 — CID 98556535

IUPAC(1R,2R,3S,4R,7S,8S,9R,10R)-6-methoxycarbonylpentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)[C@H]2[C@H]3[C@@H]1[C@H]1[C@@H]4C=C[C@H]([C@H]43)[C@@H]21
InChIInChI=1S/C15H14O4/c1-19-15(18)13-11-8-5-3-2-4-6(5)9(11)10(7(4)8)12(13)14(16)17/h2-11H,1H3,(H,16,17)/t4-,5-,6-,7-,8+,9+,10-,11+/m1/s1
InChIKeyCENWYBLRWCBSOM-UAWQBLGQSA-N
MW258.27 g/mol
LogP1.09
Rot. Bonds2

About (1R,2R,3S,4R,7S,8S,9R,10R)-6-methoxycarbonylpentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5-carboxylic acid

(1R,2R,3S,4R,7S,8S,9R,10R)-6-methoxycarbonylpentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5-carboxylic acid (PubChem CID 98556535) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is (1R,2R,3S,4R,7S,8S,9R,10R)-6-methoxycarbonylpentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R,7S,8S,9R,10R)-6-methoxycarbonylpentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5-carboxylic acid
PubChem CID98556535
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name(1R,2R,3S,4R,7S,8S,9R,10R)-6-methoxycarbonylpentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)[C@H]2[C@H]3[C@@H]1[C@H]1[C@@H]4C=C[C@H]([C@H]43)[C@@H]21
InChIInChI=1S/C15H14O4/c1-19-15(18)13-11-8-5-3-2-4-6(5)9(11)10(7(4)8)12(13)14(16)17/h2-11H,1H3,(H,16,17)/t4-,5-,6-,7-,8+,9+,10-,11+/m1/s1
InChIKeyCENWYBLRWCBSOM-UAWQBLGQSA-N
XLogP1.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4R,7S,8S,9R,10R)-6-methoxycarbonylpentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-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

(1S,4R,7R,8R,9R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylic acid
CID 98556533
dimethyl hexacyclo[9.3.2.25,8.02,14.03,10.04,9]octadeca-6,12,15,17-tetraene-6,7-dicarboxylate
CID 3471455
dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate
CID 15577366
dimethyl (1S,2R,5R,6S)-3,4-dichlorotricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate
CID 98398605
3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid
CID 70926384
bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 160697339
tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate
CID 101243540
9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid
CID 2818395
dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11823946
2-methoxycarbonyl-7-methylcyclohepta-1,3,5-triene-1-carboxylic acid
CID 91197668
dimethyl 13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,11-dicarboxylate
CID 102242359
dimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate
CID 596148

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,7S,8S,9R,10R)-6-methoxycarbonylpentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R,7S,8S,9R,10R)-6-methoxycarbonylpentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5-carboxylic acid (CID 98556535) is (1R,2R,3S,4R,7S,8S,9R,10R)-6-methoxycarbonylpentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R,7S,8S,9R,10R)-6-methoxycarbonylpentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R,7S,8S,9R,10R)-6-methoxycarbonylpentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5-carboxylic acid is COC(=O)C1=C(C(=O)O)[C@H]2[C@H]3[C@@H]1[C@H]1[C@@H]4C=C[C@H]([C@H]43)[C@@H]21.
What is the InChIKey of (1R,2R,3S,4R,7S,8S,9R,10R)-6-methoxycarbonylpentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5-carboxylic acid?
The InChIKey is CENWYBLRWCBSOM-UAWQBLGQSA-N. The full InChI is InChI=1S/C15H14O4/c1-19-15(18)13-11-8-5-3-2-4-6(5)9(11)10(7(4)8)12(13)14(16)17/h2-11H,1H3,(H,16,17)/t4-,5-,6-,7-,8+,9+,10-,11+/m1/s1.
What are the key properties of (1R,2R,3S,4R,7S,8S,9R,10R)-6-methoxycarbonylpentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5-carboxylic acid?
(1R,2R,3S,4R,7S,8S,9R,10R)-6-methoxycarbonylpentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5-carboxylic acid has a molecular weight of 258.27 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,7S,8S,9R,10R)-6-methoxycarbonylpentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5-carboxylic acid is sourced from PubChem (CID 98556535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).