(1S,4S,5R)-1-methoxycarbonyl-4,6,6-trimethylbicyclo[2.1.1]hexane-5-carboxylic acid

C12H18O4 — CID 124748026

IUPAC(1S,4S,5R)-1-methoxycarbonyl-4,6,6-trimethylbicyclo[2.1.1]hexane-5-carboxylic acid
SMILESCOC(=O)[C@@]12CC[C@@](C)([C@H]1C(=O)O)C2(C)C
InChIInChI=1S/C12H18O4/c1-10(2)11(3)5-6-12(10,9(15)16-4)7(11)8(13)14/h7H,5-6H2,1-4H3,(H,13,14)/t7-,11+,12-/m1/s1
InChIKeyVPMKDMPRGDBLAQ-VSYUYLJXSA-N
MW226.27 g/mol
LogP1.69
Rot. Bonds2

About (1S,4S,5R)-1-methoxycarbonyl-4,6,6-trimethylbicyclo[2.1.1]hexane-5-carboxylic acid

(1S,4S,5R)-1-methoxycarbonyl-4,6,6-trimethylbicyclo[2.1.1]hexane-5-carboxylic acid (PubChem CID 124748026) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1S,4S,5R)-1-methoxycarbonyl-4,6,6-trimethylbicyclo[2.1.1]hexane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R)-1-methoxycarbonyl-4,6,6-trimethylbicyclo[2.1.1]hexane-5-carboxylic acid
PubChem CID124748026
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(1S,4S,5R)-1-methoxycarbonyl-4,6,6-trimethylbicyclo[2.1.1]hexane-5-carboxylic acid
SMILESCOC(=O)[C@@]12CC[C@@](C)([C@H]1C(=O)O)C2(C)C
InChIInChI=1S/C12H18O4/c1-10(2)11(3)5-6-12(10,9(15)16-4)7(11)8(13)14/h7H,5-6H2,1-4H3,(H,13,14)/t7-,11+,12-/m1/s1
InChIKeyVPMKDMPRGDBLAQ-VSYUYLJXSA-N
XLogP1.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,4S,5R)-1-methoxycarbonyl-4,6,6-trimethylbicyclo[2.1.1]hexane-5-carboxylic acid with MolForge

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Related Compounds

methyl (1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 6543385
methyl (1S,3S,4R)-3-amino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 97036353
6-bromo-N-tert-butyl-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4728155
(1S,4S,6R)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide
CID 98146082
trans-(1S,3R)-3-methoxycarbonyl-3-methylcyclopentane-1-carboxylic acid
CID 121455557
(1S,4R,6S)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide
CID 27290358
methyl 4-iodo-1-methylcyclohexane-1-carboxylate
CID 121364070
[4-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxyphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate
CID 4861465
methyl 1-cyclopentyl-2,2-dimethylcyclopropane-1-carboxylate
CID 116842886
1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid
CID 115017052
methyl (1R,5R,6S)-6-chloro-1-methyl-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 101134119
methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-6-carboxylate
CID 121207594

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-1-methoxycarbonyl-4,6,6-trimethylbicyclo[2.1.1]hexane-5-carboxylic acid?
The IUPAC name of (1S,4S,5R)-1-methoxycarbonyl-4,6,6-trimethylbicyclo[2.1.1]hexane-5-carboxylic acid (CID 124748026) is (1S,4S,5R)-1-methoxycarbonyl-4,6,6-trimethylbicyclo[2.1.1]hexane-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5R)-1-methoxycarbonyl-4,6,6-trimethylbicyclo[2.1.1]hexane-5-carboxylic acid?
The canonical SMILES for (1S,4S,5R)-1-methoxycarbonyl-4,6,6-trimethylbicyclo[2.1.1]hexane-5-carboxylic acid is COC(=O)[C@@]12CC[C@@](C)([C@H]1C(=O)O)C2(C)C.
What is the InChIKey of (1S,4S,5R)-1-methoxycarbonyl-4,6,6-trimethylbicyclo[2.1.1]hexane-5-carboxylic acid?
The InChIKey is VPMKDMPRGDBLAQ-VSYUYLJXSA-N. The full InChI is InChI=1S/C12H18O4/c1-10(2)11(3)5-6-12(10,9(15)16-4)7(11)8(13)14/h7H,5-6H2,1-4H3,(H,13,14)/t7-,11+,12-/m1/s1.
What are the key properties of (1S,4S,5R)-1-methoxycarbonyl-4,6,6-trimethylbicyclo[2.1.1]hexane-5-carboxylic acid?
(1S,4S,5R)-1-methoxycarbonyl-4,6,6-trimethylbicyclo[2.1.1]hexane-5-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-1-methoxycarbonyl-4,6,6-trimethylbicyclo[2.1.1]hexane-5-carboxylic acid is sourced from PubChem (CID 124748026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).