cis-propan-2-yl (1S,2S)-1-hydroxy-4-phenyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate

C18H24O3 — CID 102250134

IUPACcis-propan-2-yl (1S,2S)-1-hydroxy-4-phenyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate
SMILESC=C(C)[C@@H]1CC(c2ccccc2)C[C@@]1(O)C(=O)OC(C)C
InChIInChI=1S/C18H24O3/c1-12(2)16-10-15(14-8-6-5-7-9-14)11-18(16,20)17(19)21-13(3)4/h5-9,13,15-16,20H,1,10-11H2,2-4H3/t15?,16-,18-/m0/s1
InChIKeyTUQCNJDTCMPEQX-YLGOGADGSA-N
MW288.39 g/mol
LogP3.44
Rot. Bonds4

About cis-propan-2-yl (1S,2S)-1-hydroxy-4-phenyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate

cis-propan-2-yl (1S,2S)-1-hydroxy-4-phenyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate (PubChem CID 102250134) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is cis-propan-2-yl (1S,2S)-1-hydroxy-4-phenyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-propan-2-yl (1S,2S)-1-hydroxy-4-phenyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate
PubChem CID102250134
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Namecis-propan-2-yl (1S,2S)-1-hydroxy-4-phenyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate
SMILESC=C(C)[C@@H]1CC(c2ccccc2)C[C@@]1(O)C(=O)OC(C)C
InChIInChI=1S/C18H24O3/c1-12(2)16-10-15(14-8-6-5-7-9-14)11-18(16,20)17(19)21-13(3)4/h5-9,13,15-16,20H,1,10-11H2,2-4H3/t15?,16-,18-/m0/s1
InChIKeyTUQCNJDTCMPEQX-YLGOGADGSA-N
XLogP3.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.44
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 cis-propan-2-yl (1S,2S)-1-hydroxy-4-phenyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate?
The IUPAC name of cis-propan-2-yl (1S,2S)-1-hydroxy-4-phenyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate (CID 102250134) is cis-propan-2-yl (1S,2S)-1-hydroxy-4-phenyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate.
What is the SMILES notation for cis-propan-2-yl (1S,2S)-1-hydroxy-4-phenyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate?
The canonical SMILES for cis-propan-2-yl (1S,2S)-1-hydroxy-4-phenyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate is C=C(C)[C@@H]1CC(c2ccccc2)C[C@@]1(O)C(=O)OC(C)C.
What is the InChIKey of cis-propan-2-yl (1S,2S)-1-hydroxy-4-phenyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate?
The InChIKey is TUQCNJDTCMPEQX-YLGOGADGSA-N. The full InChI is InChI=1S/C18H24O3/c1-12(2)16-10-15(14-8-6-5-7-9-14)11-18(16,20)17(19)21-13(3)4/h5-9,13,15-16,20H,1,10-11H2,2-4H3/t15?,16-,18-/m0/s1.
What are the key properties of cis-propan-2-yl (1S,2S)-1-hydroxy-4-phenyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate?
cis-propan-2-yl (1S,2S)-1-hydroxy-4-phenyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-propan-2-yl (1S,2S)-1-hydroxy-4-phenyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate is sourced from PubChem (CID 102250134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).