propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate

C29H46O5 — CID 90821985

IUPACpropan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CC[C@H]1C(O)CC(O)[C@@H]1CCC(O)CCCCCc1ccccc1
InChIInChI=1S/C29H46O5/c1-22(2)34-29(33)18-12-4-3-11-17-25-26(28(32)21-27(25)31)20-19-24(30)16-10-6-9-15-23-13-7-5-8-14-23/h3,5,7-8,11,13-14,22,24-28,30-32H,4,6,9-10,12,15-21H2,1-2H3/t24?,25-,26-,27?,28?/m1/s1
InChIKeyZMGGTYOMHWMASL-HKZOZJMOSA-N
MW474.68 g/mol
LogP5.36
Rot. Bonds16

About propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate

propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate (PubChem CID 90821985) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
PubChem CID90821985
Molecular FormulaC29H46O5
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Namepropan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CC[C@H]1C(O)CC(O)[C@@H]1CCC(O)CCCCCc1ccccc1
InChIInChI=1S/C29H46O5/c1-22(2)34-29(33)18-12-4-3-11-17-25-26(28(32)21-27(25)31)20-19-24(30)16-10-6-9-15-23-13-7-5-8-14-23/h3,5,7-8,11,13-14,22,24-28,30-32H,4,6,9-10,12,15-21H2,1-2H3/t24?,25-,26-,27?,28?/m1/s1
InChIKeyZMGGTYOMHWMASL-HKZOZJMOSA-N
XLogP5.36
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 55.36
H-Bond Donors ≤ 53
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)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 59962083
propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 139024558
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,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70958049
propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 21057375
2-[2-[2-[(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxyethoxy]ethoxy]ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 157026745
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid;dihydrochloride
CID 138503362
propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate
CID 91551123
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 170923661
propan-2-yl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 56845829
propan-2-yl 7-[2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 91445561
[3-hydroxy-2-(hydroxymethyl)propanoyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 90141827

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate (CID 90821985) is propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate is CC(C)OC(=O)CCCC=CC[C@H]1C(O)CC(O)[C@@H]1CCC(O)CCCCCc1ccccc1.
What is the InChIKey of propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate?
The InChIKey is ZMGGTYOMHWMASL-HKZOZJMOSA-N. The full InChI is InChI=1S/C29H46O5/c1-22(2)34-29(33)18-12-4-3-11-17-25-26(28(32)21-27(25)31)20-19-24(30)16-10-6-9-15-23-13-7-5-8-14-23/h3,5,7-8,11,13-14,22,24-28,30-32H,4,6,9-10,12,15-21H2,1-2H3/t24?,25-,26-,27?,28?/m1/s1.
What are the key properties of propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate?
propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate has a molecular weight of 474.68 g/mol, XLogP of 5.36, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 90821985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).