(1R,3S,5S,8R,11R)-6-formyl-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid

C15H20O3 — CID 156580350

IUPAC(1R,3S,5S,8R,11R)-6-formyl-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid
SMILESC[C@@H]1CC[C@@H]2C=C(C=O)[C@H]3C[C@](C)(C(=O)O)C[C@]132
InChIInChI=1S/C15H20O3/c1-9-3-4-11-5-10(7-16)12-6-14(2,13(17)18)8-15(9,11)12/h5,7,9,11-12H,3-4,6,8H2,1-2H3,(H,17,18)/t9-,11-,12-,14+,15-/m1/s1
InChIKeyKEBDLINYIUBWLK-MXMAQPRASA-N
MW248.32 g/mol
LogP2.66
Rot. Bonds2

About (1R,3S,5S,8R,11R)-6-formyl-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid

(1R,3S,5S,8R,11R)-6-formyl-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid (PubChem CID 156580350) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1R,3S,5S,8R,11R)-6-formyl-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,5S,8R,11R)-6-formyl-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid
PubChem CID156580350
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1R,3S,5S,8R,11R)-6-formyl-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid
SMILESC[C@@H]1CC[C@@H]2C=C(C=O)[C@H]3C[C@](C)(C(=O)O)C[C@]132
InChIInChI=1S/C15H20O3/c1-9-3-4-11-5-10(7-16)12-6-14(2,13(17)18)8-15(9,11)12/h5,7,9,11-12H,3-4,6,8H2,1-2H3,(H,17,18)/t9-,11-,12-,14+,15-/m1/s1
InChIKeyKEBDLINYIUBWLK-MXMAQPRASA-N
XLogP2.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,10,10-Trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
CID 45359512
Pentalenic acid
CID 10988713
(1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid
CID 46937034
12-Hydroxysilphinene-15-oic acid
CID 44559172
Tremutin H
CID 156011538
9-Hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
CID 45782787
1-Deoxypentalenate
CID 70678894
Pentalenate
CID 70678937
1-Deoxypentalenic acid
CID 10988200
6-(Hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.01,5]undec-10-ene-2-carboxylic acid
CID 73172464
5-(Hydroxymethyl)-1,3a,5-trimethyl-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-3-one
CID 76525506
Flammulinol A
CID 101569461

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,8R,11R)-6-formyl-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid?
The IUPAC name of (1R,3S,5S,8R,11R)-6-formyl-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid (CID 156580350) is (1R,3S,5S,8R,11R)-6-formyl-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid.
What is the SMILES notation for (1R,3S,5S,8R,11R)-6-formyl-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid?
The canonical SMILES for (1R,3S,5S,8R,11R)-6-formyl-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid is C[C@@H]1CC[C@@H]2C=C(C=O)[C@H]3C[C@](C)(C(=O)O)C[C@]132.
What is the InChIKey of (1R,3S,5S,8R,11R)-6-formyl-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid?
The InChIKey is KEBDLINYIUBWLK-MXMAQPRASA-N. The full InChI is InChI=1S/C15H20O3/c1-9-3-4-11-5-10(7-16)12-6-14(2,13(17)18)8-15(9,11)12/h5,7,9,11-12H,3-4,6,8H2,1-2H3,(H,17,18)/t9-,11-,12-,14+,15-/m1/s1.
What are the key properties of (1R,3S,5S,8R,11R)-6-formyl-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid?
(1R,3S,5S,8R,11R)-6-formyl-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid has a molecular weight of 248.32 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,8R,11R)-6-formyl-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid is sourced from PubChem (CID 156580350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).