methyl (4R,5S)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentene-1-carboxylate

C21H28O3 — CID 23426852

IUPACmethyl (4R,5S)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentene-1-carboxylate
SMILESCOC(=O)C1=CC[C@@H](/C(C)=C\CC=C(C)C)[C@H]1[C@@H]1C(=O)C=C[C@H]1C
InChIInChI=1S/C21H28O3/c1-13(2)7-6-8-14(3)16-10-11-17(21(23)24-5)20(16)19-15(4)9-12-18(19)22/h7-9,11-12,15-16,19-20H,6,10H2,1-5H3/b14-8-/t15-,16+,19+,20-/m1/s1
InChIKeyRQRBUFOWUWHSOT-OMCAQQSRSA-N
MW328.45 g/mol
LogP4.42
Rot. Bonds5

About methyl (4R,5S)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentene-1-carboxylate

methyl (4R,5S)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentene-1-carboxylate (PubChem CID 23426852) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is methyl (4R,5S)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentene-1-carboxylate
PubChem CID23426852
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Namemethyl (4R,5S)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentene-1-carboxylate
SMILESCOC(=O)C1=CC[C@@H](/C(C)=C\CC=C(C)C)[C@H]1[C@@H]1C(=O)C=C[C@H]1C
InChIInChI=1S/C21H28O3/c1-13(2)7-6-8-14(3)16-10-11-17(21(23)24-5)20(16)19-15(4)9-12-18(19)22/h7-9,11-12,15-16,19-20H,6,10H2,1-5H3/b14-8-/t15-,16+,19+,20-/m1/s1
InChIKeyRQRBUFOWUWHSOT-OMCAQQSRSA-N
XLogP4.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (4R,5S)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentene-1-carboxylate with MolForge

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Related Compounds

[(1R,2S,3R)-1-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate
CID 15747913
methyl (6R)-3,6-dihydroxycyclohexa-1,3-diene-1-carboxylate
CID 130281891
methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate
CID 138726323
methyl 7,10-dioxotricyclo[4.4.0.02,5]deca-3,8-diene-3-carboxylate
CID 134945864
methyl (4S,6S)-6-hydroxy-4-iodocyclohexene-1-carboxylate
CID 118018354
2-[(4S,5S)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid
CID 102426654
2-[(4R,5R)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid
CID 102426655
methyl 3,4-dimethylcyclobutene-1-carboxylate
CID 12523848
methyl 6-hydroxy-4-oxocyclohexene-1-carboxylate
CID 123495961
methyl (1R,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylate
CID 129405712
dimethyl 4-(4-methylocta-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate
CID 123926902
methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
CID 11438207

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentene-1-carboxylate?
The IUPAC name of methyl (4R,5S)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentene-1-carboxylate (CID 23426852) is methyl (4R,5S)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentene-1-carboxylate.
What is the SMILES notation for methyl (4R,5S)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentene-1-carboxylate?
The canonical SMILES for methyl (4R,5S)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentene-1-carboxylate is COC(=O)C1=CC[C@@H](/C(C)=C\CC=C(C)C)[C@H]1[C@@H]1C(=O)C=C[C@H]1C.
What is the InChIKey of methyl (4R,5S)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentene-1-carboxylate?
The InChIKey is RQRBUFOWUWHSOT-OMCAQQSRSA-N. The full InChI is InChI=1S/C21H28O3/c1-13(2)7-6-8-14(3)16-10-11-17(21(23)24-5)20(16)19-15(4)9-12-18(19)22/h7-9,11-12,15-16,19-20H,6,10H2,1-5H3/b14-8-/t15-,16+,19+,20-/m1/s1.
What are the key properties of methyl (4R,5S)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentene-1-carboxylate?
methyl (4R,5S)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentene-1-carboxylate has a molecular weight of 328.45 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentene-1-carboxylate is sourced from PubChem (CID 23426852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).