methyl 4-[2-[(1R,2R)-2-[4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoate

C27H36O5 — CID 90866438

IUPACmethyl 4-[2-[(1R,2R)-2-[4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CC[C@H]2C(=O)CC(O)[C@@H]2C=CCC(O)C2(CC3CC3)CCC2)cc1
InChIInChI=1S/C27H36O5/c1-32-26(31)20-11-8-18(9-12-20)10-13-22-21(23(28)16-24(22)29)4-2-5-25(30)27(14-3-15-27)17-19-6-7-19/h2,4,8-9,11-12,19,21-23,25,28,30H,3,5-7,10,13-17H2,1H3/t21-,22-,23?,25?/m1/s1
InChIKeyUFNPRJXIMSWERR-ZHKZDJPUSA-N
MW440.58 g/mol
LogP4.25
Rot. Bonds10

About methyl 4-[2-[(1R,2R)-2-[4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoate

methyl 4-[2-[(1R,2R)-2-[4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoate (PubChem CID 90866438) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is methyl 4-[2-[(1R,2R)-2-[4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(1R,2R)-2-[4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoate
PubChem CID90866438
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Namemethyl 4-[2-[(1R,2R)-2-[4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CC[C@H]2C(=O)CC(O)[C@@H]2C=CCC(O)C2(CC3CC3)CCC2)cc1
InChIInChI=1S/C27H36O5/c1-32-26(31)20-11-8-18(9-12-20)10-13-22-21(23(28)16-24(22)29)4-2-5-25(30)27(14-3-15-27)17-19-6-7-19/h2,4,8-9,11-12,19,21-23,25,28,30H,3,5-7,10,13-17H2,1H3/t21-,22-,23?,25?/m1/s1
InChIKeyUFNPRJXIMSWERR-ZHKZDJPUSA-N
XLogP4.25
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[2-[(1R,2R)-2-[4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[(1R,2R)-2-[4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoate (CID 90866438) is methyl 4-[2-[(1R,2R)-2-[4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(1R,2R)-2-[4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[(1R,2R)-2-[4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoate is COC(=O)c1ccc(CC[C@H]2C(=O)CC(O)[C@@H]2C=CCC(O)C2(CC3CC3)CCC2)cc1.
What is the InChIKey of methyl 4-[2-[(1R,2R)-2-[4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoate?
The InChIKey is UFNPRJXIMSWERR-ZHKZDJPUSA-N. The full InChI is InChI=1S/C27H36O5/c1-32-26(31)20-11-8-18(9-12-20)10-13-22-21(23(28)16-24(22)29)4-2-5-25(30)27(14-3-15-27)17-19-6-7-19/h2,4,8-9,11-12,19,21-23,25,28,30H,3,5-7,10,13-17H2,1H3/t21-,22-,23?,25?/m1/s1.
What are the key properties of methyl 4-[2-[(1R,2R)-2-[4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoate?
methyl 4-[2-[(1R,2R)-2-[4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoate has a molecular weight of 440.58 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(1R,2R)-2-[4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoate is sourced from PubChem (CID 90866438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).