(3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid

C13H18O4 — CID 10900684

IUPAC(3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid
SMILESCOC(=O)C12C[C@]3(C)CC1(C(=O)O)C[C@]3(C)C2
InChIInChI=1S/C13H18O4/c1-10-4-12(8(14)15)5-11(10,2)7-13(12,6-10)9(16)17-3/h4-7H2,1-3H3,(H,14,15)/t10-,11+,12?,13?
InChIKeyXGRHZTJJDYRJFL-MPEURRAXSA-N
MW238.28 g/mol
LogP1.83
Rot. Bonds2

About (3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid

(3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid (PubChem CID 10900684) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid.

Molecular Properties

Compound Name(3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid
PubChem CID10900684
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid
SMILESCOC(=O)C12C[C@]3(C)CC1(C(=O)O)C[C@]3(C)C2
InChIInChI=1S/C13H18O4/c1-10-4-12(8(14)15)5-11(10,2)7-13(12,6-10)9(16)17-3/h4-7H2,1-3H3,(H,14,15)/t10-,11+,12?,13?
InChIKeyXGRHZTJJDYRJFL-MPEURRAXSA-N
XLogP1.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate
CID 12586517
methyl 2,2-dichloro-3-methylbicyclo[1.1.1]pentane-1-carboxylate
CID 15579837
5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid
CID 23423440
17-methoxycarbonylhexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16-carboxylic acid
CID 11152606
2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid
CID 54275810
1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid
CID 115017052
6-methylbicyclo[4.1.0]heptane-1-carboxylic acid
CID 134896237
1-chloro-2,2-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid
CID 139621478
methyl 1,2,2-trimethylcyclopropane-1-carboxylate
CID 15129471
methyl 1-(hydroxymethyl)-3,3-dimethylcyclobutane-1-carboxylate
CID 115013996
methyl (2R)-2,4,4-trimethylpyrrolidine-2-carboxylate
CID 124654196
methyl (3S,7R)-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate
CID 10987140

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid?
The IUPAC name of (3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid (CID 10900684) is (3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid.
What is the SMILES notation for (3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid?
The canonical SMILES for (3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid is COC(=O)C12C[C@]3(C)CC1(C(=O)O)C[C@]3(C)C2.
What is the InChIKey of (3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid?
The InChIKey is XGRHZTJJDYRJFL-MPEURRAXSA-N. The full InChI is InChI=1S/C13H18O4/c1-10-4-12(8(14)15)5-11(10,2)7-13(12,6-10)9(16)17-3/h4-7H2,1-3H3,(H,14,15)/t10-,11+,12?,13?.
What are the key properties of (3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid?
(3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid has a molecular weight of 238.28 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid is sourced from PubChem (CID 10900684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).