propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate

C26H38O5 — CID 91551123

IUPACpropan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CC[C@H]1C(=O)CC(O)[C@@H]1CCC(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/h3,5-8,10-11,19,21-23,25,27,29H,4,9,12-18H2,1-2H3/t21?,22-,23-,25?/m1/s1
InChIKeyZSGHYOSSOMJHCF-NBRGDXIDSA-N
MW430.59 g/mol
LogP4.39
Rot. Bonds13

About propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate

propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate (PubChem CID 91551123) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate
PubChem CID91551123
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Namepropan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CC[C@H]1C(=O)CC(O)[C@@H]1CCC(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/h3,5-8,10-11,19,21-23,25,27,29H,4,9,12-18H2,1-2H3/t21?,22-,23-,25?/m1/s1
InChIKeyZSGHYOSSOMJHCF-NBRGDXIDSA-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'}

Analyze propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 139024558
propan-2-yl 7-[2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 91445561
propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 90821985
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 59962083
propan-2-yl 7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 66692243
(Z)-7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 95065586
propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S)-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate
CID 162018708
propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70958049
2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70946574
propan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70958041
butan-2-yl (Z)-7-[2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 59096047
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 126705938

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate (CID 91551123) is propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate is CC(C)OC(=O)CCCC=CC[C@H]1C(=O)CC(O)[C@@H]1CCC(O)CCc1ccccc1.
What is the InChIKey of propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is ZSGHYOSSOMJHCF-NBRGDXIDSA-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/h3,5-8,10-11,19,21-23,25,27,29H,4,9,12-18H2,1-2H3/t21?,22-,23-,25?/m1/s1.
What are the key properties of propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate?
propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]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-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 91551123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).