methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-2-(6-methylhepta-1,5-dien-2-yl)-4-phenylcyclopentane-1-carboxylate

C22H30O3 — CID 86276423

IUPACmethyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-2-(6-methylhepta-1,5-dien-2-yl)-4-phenylcyclopentane-1-carboxylate
SMILESC=C(CCC=C(C)C)[C@H]1[C@H](C)[C@@H](c2ccccc2)C[C@]1(O)C(=O)OC
InChIInChI=1S/C22H30O3/c1-15(2)10-9-11-16(3)20-17(4)19(18-12-7-6-8-13-18)14-22(20,24)21(23)25-5/h6-8,10,12-13,17,19-20,24H,3,9,11,14H2,1-2,4-5H3/t17-,19+,20+,22-/m1/s1
InChIKeyCNJUGARGLPTJSV-IWLVTHKOSA-N
MW342.48 g/mol
LogP4.63
Rot. Bonds6

About methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-2-(6-methylhepta-1,5-dien-2-yl)-4-phenylcyclopentane-1-carboxylate

methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-2-(6-methylhepta-1,5-dien-2-yl)-4-phenylcyclopentane-1-carboxylate (PubChem CID 86276423) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-2-(6-methylhepta-1,5-dien-2-yl)-4-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-2-(6-methylhepta-1,5-dien-2-yl)-4-phenylcyclopentane-1-carboxylate
PubChem CID86276423
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Namemethyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-2-(6-methylhepta-1,5-dien-2-yl)-4-phenylcyclopentane-1-carboxylate
SMILESC=C(CCC=C(C)C)[C@H]1[C@H](C)[C@@H](c2ccccc2)C[C@]1(O)C(=O)OC
InChIInChI=1S/C22H30O3/c1-15(2)10-9-11-16(3)20-17(4)19(18-12-7-6-8-13-18)14-22(20,24)21(23)25-5/h6-8,10,12-13,17,19-20,24H,3,9,11,14H2,1-2,4-5H3/t17-,19+,20+,22-/m1/s1
InChIKeyCNJUGARGLPTJSV-IWLVTHKOSA-N
XLogP4.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.63
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 methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-2-(6-methylhepta-1,5-dien-2-yl)-4-phenylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-2-(6-methylhepta-1,5-dien-2-yl)-4-phenylcyclopentane-1-carboxylate (CID 86276423) is methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-2-(6-methylhepta-1,5-dien-2-yl)-4-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-2-(6-methylhepta-1,5-dien-2-yl)-4-phenylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-2-(6-methylhepta-1,5-dien-2-yl)-4-phenylcyclopentane-1-carboxylate is C=C(CCC=C(C)C)[C@H]1[C@H](C)[C@@H](c2ccccc2)C[C@]1(O)C(=O)OC.
What is the InChIKey of methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-2-(6-methylhepta-1,5-dien-2-yl)-4-phenylcyclopentane-1-carboxylate?
The InChIKey is CNJUGARGLPTJSV-IWLVTHKOSA-N. The full InChI is InChI=1S/C22H30O3/c1-15(2)10-9-11-16(3)20-17(4)19(18-12-7-6-8-13-18)14-22(20,24)21(23)25-5/h6-8,10,12-13,17,19-20,24H,3,9,11,14H2,1-2,4-5H3/t17-,19+,20+,22-/m1/s1.
What are the key properties of methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-2-(6-methylhepta-1,5-dien-2-yl)-4-phenylcyclopentane-1-carboxylate?
methyl (1R,2R,3R,4S)-1-hydroxy-3-methyl-2-(6-methylhepta-1,5-dien-2-yl)-4-phenylcyclopentane-1-carboxylate has a molecular weight of 342.48 g/mol, XLogP of 4.63, 6 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)-1-hydroxy-3-methyl-2-(6-methylhepta-1,5-dien-2-yl)-4-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 86276423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).