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

C15H26O3 — CID 102378092

IUPACpropan-2-yl 2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCC(C)OC(=O)C[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C15H26O3/c1-10(2)18-12(16)9-15(17)8-11-6-7-14(15,5)13(11,3)4/h10-11,17H,6-9H2,1-5H3/t11-,14-,15+/m1/s1
InChIKeyMZRSTAWBVHHSHS-DFBGVHRSSA-N
MW254.37 g/mol
LogP2.91
Rot. Bonds3

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

propan-2-yl 2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 102378092) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is propan-2-yl 2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID102378092
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Namepropan-2-yl 2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCC(C)OC(=O)C[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C15H26O3/c1-10(2)18-12(16)9-15(17)8-11-6-7-14(15,5)13(11,3)4/h10-11,17H,6-9H2,1-5H3/t11-,14-,15+/m1/s1
InChIKeyMZRSTAWBVHHSHS-DFBGVHRSSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[(1S,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 18778152
2-[(1S,2R,4S)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 40630705
2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-N,N-dimethylacetamide
CID 10466783
2-(hydroxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 10130254
2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetaldehyde
CID 74022055
1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate
CID 141470621
1-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl 2-methylprop-2-enoate
CID 141010947
2-(ethenoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 141259817
(1S,2R,4R)-1,7,7-trimethyl-2-(oxiran-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 175436353
(1S,2S,4R)-1,7,7-trimethyl-2-pentylbicyclo[2.2.1]heptan-2-ol
CID 174767686
(2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 141422375
2-[dimethoxy(2-methylpropyl)silyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 141012812

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of propan-2-yl 2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate (CID 102378092) is propan-2-yl 2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate is CC(C)OC(=O)C[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of propan-2-yl 2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is MZRSTAWBVHHSHS-DFBGVHRSSA-N. The full InChI is InChI=1S/C15H26O3/c1-10(2)18-12(16)9-15(17)8-11-6-7-14(15,5)13(11,3)4/h10-11,17H,6-9H2,1-5H3/t11-,14-,15+/m1/s1.
What are the key properties of propan-2-yl 2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate?
propan-2-yl 2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 254.37 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 102378092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).