propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]hept-5-enoate

C26H38O5 — CID 85055693

IUPACpropan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1CCC(=O)CCc1ccccc1
InChIInChI=1S/C26H38O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,22-25,28-29H,4,9,12-18H2,1-2H3
InChIKeyDKYCMQSMHPIBBZ-UHFFFAOYSA-N
MW430.59 g/mol
LogP4.39
Rot. Bonds13

About propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]hept-5-enoate

propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]hept-5-enoate (PubChem CID 85055693) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]hept-5-enoate
PubChem CID85055693
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Namepropan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1CCC(=O)CCc1ccccc1
InChIInChI=1S/C26H38O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,22-25,28-29H,4,9,12-18H2,1-2H3
InChIKeyDKYCMQSMHPIBBZ-UHFFFAOYSA-N
XLogP4.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]hept-5-enoate (CID 85055693) is propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]hept-5-enoate is CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1CCC(=O)CCc1ccccc1.
What is the InChIKey of propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]hept-5-enoate?
The InChIKey is DKYCMQSMHPIBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,22-25,28-29H,4,9,12-18H2,1-2H3.
What are the key properties of propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]hept-5-enoate?
propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]hept-5-enoate has a molecular weight of 430.59 g/mol, XLogP of 4.39, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 85055693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).