methyl (1R,2R,3R,4S)-4-ethyl-1-hydroxy-3-methyl-2-(1-phenylethenyl)cyclopentane-1-carboxylate

C18H24O3 — CID 86276421

IUPACmethyl (1R,2R,3R,4S)-4-ethyl-1-hydroxy-3-methyl-2-(1-phenylethenyl)cyclopentane-1-carboxylate
SMILESC=C(c1ccccc1)[C@H]1[C@H](C)[C@@H](CC)C[C@]1(O)C(=O)OC
InChIInChI=1S/C18H24O3/c1-5-14-11-18(20,17(19)21-4)16(12(14)2)13(3)15-9-7-6-8-10-15/h6-10,12,14,16,20H,3,5,11H2,1-2,4H3/t12-,14+,16-,18-/m1/s1
InChIKeyNDKFKFZVXPBMNU-DPHWQOANSA-N
MW288.39 g/mol
LogP3.29
Rot. Bonds4

About methyl (1R,2R,3R,4S)-4-ethyl-1-hydroxy-3-methyl-2-(1-phenylethenyl)cyclopentane-1-carboxylate

methyl (1R,2R,3R,4S)-4-ethyl-1-hydroxy-3-methyl-2-(1-phenylethenyl)cyclopentane-1-carboxylate (PubChem CID 86276421) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl (1R,2R,3R,4S)-4-ethyl-1-hydroxy-3-methyl-2-(1-phenylethenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3R,4S)-4-ethyl-1-hydroxy-3-methyl-2-(1-phenylethenyl)cyclopentane-1-carboxylate
PubChem CID86276421
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Namemethyl (1R,2R,3R,4S)-4-ethyl-1-hydroxy-3-methyl-2-(1-phenylethenyl)cyclopentane-1-carboxylate
SMILESC=C(c1ccccc1)[C@H]1[C@H](C)[C@@H](CC)C[C@]1(O)C(=O)OC
InChIInChI=1S/C18H24O3/c1-5-14-11-18(20,17(19)21-4)16(12(14)2)13(3)15-9-7-6-8-10-15/h6-10,12,14,16,20H,3,5,11H2,1-2,4H3/t12-,14+,16-,18-/m1/s1
InChIKeyNDKFKFZVXPBMNU-DPHWQOANSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3R,4S)-4-ethyl-1-hydroxy-3-methyl-2-(1-phenylethenyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2R,3R,4S)-4-ethyl-1-hydroxy-3-methyl-2-(1-phenylethenyl)cyclopentane-1-carboxylate (CID 86276421) is methyl (1R,2R,3R,4S)-4-ethyl-1-hydroxy-3-methyl-2-(1-phenylethenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3R,4S)-4-ethyl-1-hydroxy-3-methyl-2-(1-phenylethenyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3R,4S)-4-ethyl-1-hydroxy-3-methyl-2-(1-phenylethenyl)cyclopentane-1-carboxylate is C=C(c1ccccc1)[C@H]1[C@H](C)[C@@H](CC)C[C@]1(O)C(=O)OC.
What is the InChIKey of methyl (1R,2R,3R,4S)-4-ethyl-1-hydroxy-3-methyl-2-(1-phenylethenyl)cyclopentane-1-carboxylate?
The InChIKey is NDKFKFZVXPBMNU-DPHWQOANSA-N. The full InChI is InChI=1S/C18H24O3/c1-5-14-11-18(20,17(19)21-4)16(12(14)2)13(3)15-9-7-6-8-10-15/h6-10,12,14,16,20H,3,5,11H2,1-2,4H3/t12-,14+,16-,18-/m1/s1.
What are the key properties of methyl (1R,2R,3R,4S)-4-ethyl-1-hydroxy-3-methyl-2-(1-phenylethenyl)cyclopentane-1-carboxylate?
methyl (1R,2R,3R,4S)-4-ethyl-1-hydroxy-3-methyl-2-(1-phenylethenyl)cyclopentane-1-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3R,4S)-4-ethyl-1-hydroxy-3-methyl-2-(1-phenylethenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 86276421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).