methyl 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetate

C13H22O3 — CID 98469645

IUPACmethyl 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetate
SMILESCOC(=O)C[C@]12CC[C@@](C)([C@@H](O)C1)C2(C)C
InChIInChI=1S/C13H22O3/c1-11(2)12(3)5-6-13(11,7-9(12)14)8-10(15)16-4/h9,14H,5-8H2,1-4H3/t9-,12-,13-/m0/s1
InChIKeyQSMUFBCONLGVEU-XDTLVQLUSA-N
MW226.32 g/mol
LogP2.13
Rot. Bonds2

About methyl 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetate

methyl 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 98469645) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetate
PubChem CID98469645
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetate
SMILESCOC(=O)C[C@]12CC[C@@](C)([C@@H](O)C1)C2(C)C
InChIInChI=1S/C13H22O3/c1-11(2)12(3)5-6-13(11,7-9(12)14)8-10(15)16-4/h9,14H,5-8H2,1-4H3/t9-,12-,13-/m0/s1
InChIKeyQSMUFBCONLGVEU-XDTLVQLUSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetate with MolForge

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Related Compounds

2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetic acid
CID 129374672
methyl (1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 6543385
methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate
CID 101326115
methyl 2-(1-propylcyclopropyl)acetate
CID 123587364
methyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetate
CID 66098304
methyl 2-[(1R,2R)-1,2-dihydroxycyclohexyl]acetate
CID 11600811
methyl 2-[(1R,6R)-6-hydroxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetate
CID 11253130
(1S,2S)-1,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol
CID 130762416
methyl 2-(1-amino-4-tert-butyl-4-methylcyclohexyl)acetate
CID 70866796
methyl 3-[1-(2-methoxy-2-oxoethyl)cyclohexyl]-2-oxopropanoate
CID 10467590
methyl 2-(1-bicyclo[2.1.0]pentanyl)acetate
CID 171036863
methyl 2-[1-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]acetate
CID 59053507

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of methyl 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetate (CID 98469645) is methyl 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for methyl 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for methyl 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetate is COC(=O)C[C@]12CC[C@@](C)([C@@H](O)C1)C2(C)C.
What is the InChIKey of methyl 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is QSMUFBCONLGVEU-XDTLVQLUSA-N. The full InChI is InChI=1S/C13H22O3/c1-11(2)12(3)5-6-13(11,7-9(12)14)8-10(15)16-4/h9,14H,5-8H2,1-4H3/t9-,12-,13-/m0/s1.
What are the key properties of methyl 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetate?
methyl 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 226.32 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 98469645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).