methyl (1R,1'R,2R,3S,5R)-3-hydroxy-1',6,6-trimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]-1'-carboxylate

C14H22O3 — CID 101057759

IUPACmethyl (1R,1'R,2R,3S,5R)-3-hydroxy-1',6,6-trimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]-1'-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@@]12[C@@H]1C[C@H](C[C@@H]2O)C1(C)C
InChIInChI=1S/C14H22O3/c1-12(2)8-5-9(12)14(10(15)6-8)7-13(14,3)11(16)17-4/h8-10,15H,5-7H2,1-4H3/t8-,9-,10+,13+,14+/m1/s1
InChIKeyDGJGSHPEQOYZGD-ZBEZCMNISA-N
MW238.33 g/mol
LogP1.98
Rot. Bonds1

About methyl (1R,1'R,2R,3S,5R)-3-hydroxy-1',6,6-trimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]-1'-carboxylate

methyl (1R,1'R,2R,3S,5R)-3-hydroxy-1',6,6-trimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]-1'-carboxylate (PubChem CID 101057759) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl (1R,1'R,2R,3S,5R)-3-hydroxy-1',6,6-trimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1R,1'R,2R,3S,5R)-3-hydroxy-1',6,6-trimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]-1'-carboxylate
PubChem CID101057759
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl (1R,1'R,2R,3S,5R)-3-hydroxy-1',6,6-trimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]-1'-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@@]12[C@@H]1C[C@H](C[C@@H]2O)C1(C)C
InChIInChI=1S/C14H22O3/c1-12(2)8-5-9(12)14(10(15)6-8)7-13(14,3)11(16)17-4/h8-10,15H,5-7H2,1-4H3/t8-,9-,10+,13+,14+/m1/s1
InChIKeyDGJGSHPEQOYZGD-ZBEZCMNISA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1R,1'R,2R,3S,5R)-3-hydroxy-1',6,6-trimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]-1'-carboxylate with MolForge

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Related Compounds

methyl 1,2,2-trimethylcyclopropane-1-carboxylate
CID 15129471
methyl (1R,1'S,5S)-1',3-dimethyl-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,2'-cyclopropane]-1'-carboxylate
CID 178096699
(1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
CID 11875864
(2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
CID 2724867
dimethyl (1R,3R,5R,7R)-tricyclo[3.3.0.03,7]octane-1,3-dicarboxylate
CID 102319809
methyl 2-methylspiro[2.2]pentane-2-carboxylate
CID 580337
methyl 2-acetyl-1,2-dimethylcyclopropane-1-carboxylate
CID 45086506
methyl (3S,7R)-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate
CID 10987140
methyl 2'-chloro-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxirane]-2'-carboxylate
CID 165447665
trans-methyl (1S,2S)-2-chloro-2,3,3-trifluoro-1-methylcyclobutane-1-carboxylate
CID 26596648
2-amino-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol
CID 102113359
carbanide;2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol;uranium
CID 149178506

Frequently Asked Questions

What is the IUPAC name of methyl (1R,1'R,2R,3S,5R)-3-hydroxy-1',6,6-trimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]-1'-carboxylate?
The IUPAC name of methyl (1R,1'R,2R,3S,5R)-3-hydroxy-1',6,6-trimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]-1'-carboxylate (CID 101057759) is methyl (1R,1'R,2R,3S,5R)-3-hydroxy-1',6,6-trimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]-1'-carboxylate.
What is the SMILES notation for methyl (1R,1'R,2R,3S,5R)-3-hydroxy-1',6,6-trimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]-1'-carboxylate?
The canonical SMILES for methyl (1R,1'R,2R,3S,5R)-3-hydroxy-1',6,6-trimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]-1'-carboxylate is COC(=O)[C@]1(C)C[C@@]12[C@@H]1C[C@H](C[C@@H]2O)C1(C)C.
What is the InChIKey of methyl (1R,1'R,2R,3S,5R)-3-hydroxy-1',6,6-trimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]-1'-carboxylate?
The InChIKey is DGJGSHPEQOYZGD-ZBEZCMNISA-N. The full InChI is InChI=1S/C14H22O3/c1-12(2)8-5-9(12)14(10(15)6-8)7-13(14,3)11(16)17-4/h8-10,15H,5-7H2,1-4H3/t8-,9-,10+,13+,14+/m1/s1.
What are the key properties of methyl (1R,1'R,2R,3S,5R)-3-hydroxy-1',6,6-trimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]-1'-carboxylate?
methyl (1R,1'R,2R,3S,5R)-3-hydroxy-1',6,6-trimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]-1'-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,1'R,2R,3S,5R)-3-hydroxy-1',6,6-trimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 101057759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).