methyl (1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate

C12H20O3 — CID 6543385

IUPACmethyl (1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)[C@]12CC[C@@](C)([C@H](O)C1)C2(C)C
InChIInChI=1S/C12H20O3/c1-10(2)11(3)5-6-12(10,7-8(11)13)9(14)15-4/h8,13H,5-7H2,1-4H3/t8-,11+,12+/m1/s1
InChIKeyAHPQOPKHAHUIPN-ZHAHWJHGSA-N
MW212.29 g/mol
LogP1.74
Rot. Bonds1

About methyl (1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate

methyl (1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 6543385) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl (1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
PubChem CID6543385
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl (1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)[C@]12CC[C@@](C)([C@H](O)C1)C2(C)C
InChIInChI=1S/C12H20O3/c1-10(2)11(3)5-6-12(10,7-8(11)13)9(14)15-4/h8,13H,5-7H2,1-4H3/t8-,11+,12+/m1/s1
InChIKeyAHPQOPKHAHUIPN-ZHAHWJHGSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Related Compounds

methyl (1S,3S,4R)-3-amino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 97036353
(1S,3R,4S)-3-hydroxy-N'-[(1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbohydrazide
CID 98364011
benzoyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 176891968
N-(2-aminoethyl)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide
CID 102547257
methyl 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetate
CID 98469645
(1S,2S)-1,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol
CID 130762416
methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate
CID 12586517
2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetic acid
CID 129374672
[(1R,2R,4S)-4-methoxycarbonyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxochromene-3-carboxylate
CID 6959589
methyl 1-amino-3-hydroxy-4,4-dimethylcyclohexane-1-carboxylate
CID 165497125
(1S,4S,5R)-1-methoxycarbonyl-4,6,6-trimethylbicyclo[2.1.1]hexane-5-carboxylic acid
CID 124748026
(3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 4713555

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of methyl (1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate (CID 6543385) is methyl (1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for methyl (1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for methyl (1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate is COC(=O)[C@]12CC[C@@](C)([C@H](O)C1)C2(C)C.
What is the InChIKey of methyl (1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is AHPQOPKHAHUIPN-ZHAHWJHGSA-N. The full InChI is InChI=1S/C12H20O3/c1-10(2)11(3)5-6-12(10,7-8(11)13)9(14)15-4/h8,13H,5-7H2,1-4H3/t8-,11+,12+/m1/s1.
What are the key properties of methyl (1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate?
methyl (1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 6543385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).