(1R,2R,3S,5R,6R,8R,9R,10S)-pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylic acid

C12H14O2 — CID 98126024

IUPAC(1R,2R,3S,5R,6R,8R,9R,10S)-pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylic acid
SMILESO=C(O)C1[C@@H]2[C@@H]3C[C@@H]4[C@H]5C[C@H]([C@H]1[C@H]53)[C@@H]42
InChIInChI=1S/C12H14O2/c13-12(14)11-9-5-1-3-4-2-6(7(3)9)10(11)8(4)5/h3-11H,1-2H2,(H,13,14)/t3-,4-,5-,6+,7-,8-,9-,10+,11?/m1/s1
InChIKeyJXRLEFMPOXWIQW-UQHOSKTOSA-N
MW190.24 g/mol
LogP1.47
Rot. Bonds1

About (1R,2R,3S,5R,6R,8R,9R,10S)-pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylic acid

(1R,2R,3S,5R,6R,8R,9R,10S)-pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylic acid (PubChem CID 98126024) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (1R,2R,3S,5R,6R,8R,9R,10S)-pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,5R,6R,8R,9R,10S)-pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylic acid
PubChem CID98126024
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(1R,2R,3S,5R,6R,8R,9R,10S)-pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylic acid
SMILESO=C(O)C1[C@@H]2[C@@H]3C[C@@H]4[C@H]5C[C@H]([C@H]1[C@H]53)[C@@H]42
InChIInChI=1S/C12H14O2/c13-12(14)11-9-5-1-3-4-2-6(7(3)9)10(11)8(4)5/h3-11H,1-2H2,(H,13,14)/t3-,4-,5-,6+,7-,8-,9-,10+,11?/m1/s1
InChIKeyJXRLEFMPOXWIQW-UQHOSKTOSA-N
XLogP1.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,2R,3S,5R,6R,8R,9R,10S)-pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylic acid with MolForge

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Related Compounds

(1S,2R,3S,5R,6R,8R,9R,10S)-pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylic acid
CID 98126025
(1R,2S,3R,4S,5R,6R)-5-chlorotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
CID 98141134
(1S,2S,3R,4S,5R,6R)-5-chlorotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
CID 98194764
(1S,3R,6R)-tricyclo[2.2.1.02,6]heptane-3-carboxylic acid
CID 55300462
4-hydroxybicyclo[1.1.1]pentane-2-carboxylic acid
CID 171036181
tert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate
CID 155973289
tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate
CID 139948153
(1R,2S,3R,4S,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 124871709
(1S,2S,3R,4S)-2,3-dichlorobicyclo[2.1.1]hexane-5-carboxylic acid
CID 98533360
(1R,2R,3S,4R,5S,6S)-5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 124769571
3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 140586637
(1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 98557571

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5R,6R,8R,9R,10S)-pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylic acid?
The IUPAC name of (1R,2R,3S,5R,6R,8R,9R,10S)-pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylic acid (CID 98126024) is (1R,2R,3S,5R,6R,8R,9R,10S)-pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,5R,6R,8R,9R,10S)-pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylic acid?
The canonical SMILES for (1R,2R,3S,5R,6R,8R,9R,10S)-pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylic acid is O=C(O)C1[C@@H]2[C@@H]3C[C@@H]4[C@H]5C[C@H]([C@H]1[C@H]53)[C@@H]42.
What is the InChIKey of (1R,2R,3S,5R,6R,8R,9R,10S)-pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylic acid?
The InChIKey is JXRLEFMPOXWIQW-UQHOSKTOSA-N. The full InChI is InChI=1S/C12H14O2/c13-12(14)11-9-5-1-3-4-2-6(7(3)9)10(11)8(4)5/h3-11H,1-2H2,(H,13,14)/t3-,4-,5-,6+,7-,8-,9-,10+,11?/m1/s1.
What are the key properties of (1R,2R,3S,5R,6R,8R,9R,10S)-pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylic acid?
(1R,2R,3S,5R,6R,8R,9R,10S)-pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylic acid has a molecular weight of 190.24 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5R,6R,8R,9R,10S)-pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylic acid is sourced from PubChem (CID 98126024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).