(Z)-8-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylmethoxypentyl]cyclopentyl]oct-6-en-2-one;ethane

C27H44O5 — CID 165111479

IUPAC(Z)-8-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylmethoxypentyl]cyclopentyl]oct-6-en-2-one;ethane
SMILESCC.CC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCOCc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C25H38O5.C2H6/c1-19(26)9-5-2-3-8-12-22-23(25(29)17-24(22)28)14-13-21(27)15-16-30-18-20-10-6-4-7-11-20;1-2/h3-4,6-8,10-11,21-25,27-29H,2,5,9,12-18H2,1H3;1-2H3/b8-3-;/t21-,22-,23-,24+,25-;/m1./s1
InChIKeyJTWAONSHXNUZTE-ZAKUIKHXSA-N
MW448.64 g/mol
LogP4.82
Rot. Bonds14

About (Z)-8-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylmethoxypentyl]cyclopentyl]oct-6-en-2-one;ethane

(Z)-8-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylmethoxypentyl]cyclopentyl]oct-6-en-2-one;ethane (PubChem CID 165111479) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is (Z)-8-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylmethoxypentyl]cyclopentyl]oct-6-en-2-one;ethane.

Molecular Properties

Compound Name(Z)-8-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylmethoxypentyl]cyclopentyl]oct-6-en-2-one;ethane
PubChem CID165111479
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name(Z)-8-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylmethoxypentyl]cyclopentyl]oct-6-en-2-one;ethane
SMILESCC.CC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCOCc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C25H38O5.C2H6/c1-19(26)9-5-2-3-8-12-22-23(25(29)17-24(22)28)14-13-21(27)15-16-30-18-20-10-6-4-7-11-20;1-2/h3-4,6-8,10-11,21-25,27-29H,2,5,9,12-18H2,1H3;1-2H3/b8-3-;/t21-,22-,23-,24+,25-;/m1./s1
InChIKeyJTWAONSHXNUZTE-ZAKUIKHXSA-N
XLogP4.82
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 54.82
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 (Z)-8-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylmethoxypentyl]cyclopentyl]oct-6-en-2-one;ethane with MolForge

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Launch Full Analysis

Related Compounds

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
propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 21057375
acetic acid;2-(diethylamino)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 24856666
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-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 59962083
propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 90821985
4-[(Z)-hept-2-enyl]-5-(3-hydroxy-5-phenylpentyl)cyclopentane-1,3-diol
CID 91525648
(2-methylphenyl)methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoate
CID 70888587
(Z)-7-[(1S,2R,3R,5S)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-methylcyclopentyl]hept-5-enoic acid
CID 118372718
7-[5-hydroxy-2-(3-hydroxy-5-phenylpentyl)-3-methylcyclopentyl]hept-5-enoic acid
CID 123405153
[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 (Z)-8-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylmethoxypentyl]cyclopentyl]oct-6-en-2-one;ethane?
The IUPAC name of (Z)-8-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylmethoxypentyl]cyclopentyl]oct-6-en-2-one;ethane (CID 165111479) is (Z)-8-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylmethoxypentyl]cyclopentyl]oct-6-en-2-one;ethane.
What is the SMILES notation for (Z)-8-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylmethoxypentyl]cyclopentyl]oct-6-en-2-one;ethane?
The canonical SMILES for (Z)-8-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylmethoxypentyl]cyclopentyl]oct-6-en-2-one;ethane is CC.CC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCOCc2ccccc2)[C@H](O)C[C@@H]1O.
What is the InChIKey of (Z)-8-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylmethoxypentyl]cyclopentyl]oct-6-en-2-one;ethane?
The InChIKey is JTWAONSHXNUZTE-ZAKUIKHXSA-N. The full InChI is InChI=1S/C25H38O5.C2H6/c1-19(26)9-5-2-3-8-12-22-23(25(29)17-24(22)28)14-13-21(27)15-16-30-18-20-10-6-4-7-11-20;1-2/h3-4,6-8,10-11,21-25,27-29H,2,5,9,12-18H2,1H3;1-2H3/b8-3-;/t21-,22-,23-,24+,25-;/m1./s1.
What are the key properties of (Z)-8-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylmethoxypentyl]cyclopentyl]oct-6-en-2-one;ethane?
(Z)-8-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylmethoxypentyl]cyclopentyl]oct-6-en-2-one;ethane has a molecular weight of 448.64 g/mol, XLogP of 4.82, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylmethoxypentyl]cyclopentyl]oct-6-en-2-one;ethane is sourced from PubChem (CID 165111479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).