[(1S,2S,4R)-7-phenylmethoxy-2-bicyclo[2.2.1]heptanyl] butanoate

C18H24O3 — CID 23256435

IUPAC[(1S,2S,4R)-7-phenylmethoxy-2-bicyclo[2.2.1]heptanyl] butanoate
SMILESCCCC(=O)O[C@H]1C[C@H]2CC[C@@H]1C2OCc1ccccc1
InChIInChI=1S/C18H24O3/c1-2-6-17(19)21-16-11-14-9-10-15(16)18(14)20-12-13-7-4-3-5-8-13/h3-5,7-8,14-16,18H,2,6,9-12H2,1H3/t14-,15+,16+,18?/m1/s1
InChIKeySZBCDYQTCGWDQB-PGQZYJQNSA-N
MW288.39 g/mol
LogP3.71
Rot. Bonds6

About [(1S,2S,4R)-7-phenylmethoxy-2-bicyclo[2.2.1]heptanyl] butanoate

[(1S,2S,4R)-7-phenylmethoxy-2-bicyclo[2.2.1]heptanyl] butanoate (PubChem CID 23256435) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is [(1S,2S,4R)-7-phenylmethoxy-2-bicyclo[2.2.1]heptanyl] butanoate.

Molecular Properties

Compound Name[(1S,2S,4R)-7-phenylmethoxy-2-bicyclo[2.2.1]heptanyl] butanoate
PubChem CID23256435
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name[(1S,2S,4R)-7-phenylmethoxy-2-bicyclo[2.2.1]heptanyl] butanoate
SMILESCCCC(=O)O[C@H]1C[C@H]2CC[C@@H]1C2OCc1ccccc1
InChIInChI=1S/C18H24O3/c1-2-6-17(19)21-16-11-14-9-10-15(16)18(14)20-12-13-7-4-3-5-8-13/h3-5,7-8,14-16,18H,2,6,9-12H2,1H3/t14-,15+,16+,18?/m1/s1
InChIKeySZBCDYQTCGWDQB-PGQZYJQNSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,2S,4R)-7-phenylmethoxy-2-bicyclo[2.2.1]heptanyl] butanoate with MolForge

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Related Compounds

[(1R,2R,3S,4S,5R,6S)-2-butanoyloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] butanoate
CID 11755710
[2-(4-phenylmethoxyphenyl)cyclopropyl] butanoate
CID 174231833
1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl butanoate
CID 16756226
benzyl butanoate;propanoic acid
CID 175271849
(1-benzyl-4-nitropyrrolidin-3-yl) butanoate
CID 174495151
[4-[(benzylamino)methyl]cyclohexyl] butanoate
CID 91414149
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate
CID 174205170
1-phenylmethoxy-2-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 174511423
(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane
CID 71725331
(1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate
CID 139638191

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-7-phenylmethoxy-2-bicyclo[2.2.1]heptanyl] butanoate?
The IUPAC name of [(1S,2S,4R)-7-phenylmethoxy-2-bicyclo[2.2.1]heptanyl] butanoate (CID 23256435) is [(1S,2S,4R)-7-phenylmethoxy-2-bicyclo[2.2.1]heptanyl] butanoate.
What is the SMILES notation for [(1S,2S,4R)-7-phenylmethoxy-2-bicyclo[2.2.1]heptanyl] butanoate?
The canonical SMILES for [(1S,2S,4R)-7-phenylmethoxy-2-bicyclo[2.2.1]heptanyl] butanoate is CCCC(=O)O[C@H]1C[C@H]2CC[C@@H]1C2OCc1ccccc1.
What is the InChIKey of [(1S,2S,4R)-7-phenylmethoxy-2-bicyclo[2.2.1]heptanyl] butanoate?
The InChIKey is SZBCDYQTCGWDQB-PGQZYJQNSA-N. The full InChI is InChI=1S/C18H24O3/c1-2-6-17(19)21-16-11-14-9-10-15(16)18(14)20-12-13-7-4-3-5-8-13/h3-5,7-8,14-16,18H,2,6,9-12H2,1H3/t14-,15+,16+,18?/m1/s1.
What are the key properties of [(1S,2S,4R)-7-phenylmethoxy-2-bicyclo[2.2.1]heptanyl] butanoate?
[(1S,2S,4R)-7-phenylmethoxy-2-bicyclo[2.2.1]heptanyl] butanoate has a molecular weight of 288.39 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-7-phenylmethoxy-2-bicyclo[2.2.1]heptanyl] butanoate is sourced from PubChem (CID 23256435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).