benzyl (1R,2R,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate

C17H22O3 — CID 11380314

IUPACbenzyl (1R,2R,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate
SMILESC=C(C)[C@H]1CC[C@@H](C)[C@]1(O)C(=O)OCc1ccccc1
InChIInChI=1S/C17H22O3/c1-12(2)15-10-9-13(3)17(15,19)16(18)20-11-14-7-5-4-6-8-14/h4-8,13,15,19H,1,9-11H2,2-3H3/t13-,15-,17-/m1/s1
InChIKeyLKGWKDPLOFTUEU-FRFSOERESA-N
MW274.36 g/mol
LogP3.08
Rot. Bonds4

About benzyl (1R,2R,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate

benzyl (1R,2R,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate (PubChem CID 11380314) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is benzyl (1R,2R,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2R,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate
PubChem CID11380314
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Namebenzyl (1R,2R,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate
SMILESC=C(C)[C@H]1CC[C@@H](C)[C@]1(O)C(=O)OCc1ccccc1
InChIInChI=1S/C17H22O3/c1-12(2)15-10-9-13(3)17(15,19)16(18)20-11-14-7-5-4-6-8-14/h4-8,13,15,19H,1,9-11H2,2-3H3/t13-,15-,17-/m1/s1
InChIKeyLKGWKDPLOFTUEU-FRFSOERESA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2R,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate?
The IUPAC name of benzyl (1R,2R,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate (CID 11380314) is benzyl (1R,2R,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate.
What is the SMILES notation for benzyl (1R,2R,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate?
The canonical SMILES for benzyl (1R,2R,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate is C=C(C)[C@H]1CC[C@@H](C)[C@]1(O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R,2R,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate?
The InChIKey is LKGWKDPLOFTUEU-FRFSOERESA-N. The full InChI is InChI=1S/C17H22O3/c1-12(2)15-10-9-13(3)17(15,19)16(18)20-11-14-7-5-4-6-8-14/h4-8,13,15,19H,1,9-11H2,2-3H3/t13-,15-,17-/m1/s1.
What are the key properties of benzyl (1R,2R,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate?
benzyl (1R,2R,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2R,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate is sourced from PubChem (CID 11380314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).