propan-2-yl (Z)-7-[(3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-ynyl]-4-hydroxyoxolan-3-yl]hept-5-enoate

C24H31ClO6 — CID 59107221

IUPACpropan-2-yl (Z)-7-[(3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-ynyl]-4-hydroxyoxolan-3-yl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1C(C#C[C@@H](O)COc2cccc(Cl)c2)OC[C@@H]1O
InChIInChI=1S/C24H31ClO6/c1-17(2)31-24(28)11-6-4-3-5-10-21-22(27)16-30-23(21)13-12-19(26)15-29-20-9-7-8-18(25)14-20/h3,5,7-9,14,17,19,21-23,26-27H,4,6,10-11,15-16H2,1-2H3/b5-3-/t19-,21+,22+,23?/m1/s1
InChIKeyWPATWFLFVJPNNY-LVIDXGSPSA-N
MW450.96 g/mol
LogP3.53
Rot. Bonds10

About propan-2-yl (Z)-7-[(3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-ynyl]-4-hydroxyoxolan-3-yl]hept-5-enoate

propan-2-yl (Z)-7-[(3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-ynyl]-4-hydroxyoxolan-3-yl]hept-5-enoate (PubChem CID 59107221) has the molecular formula C24H31ClO6 and a molecular weight of 450.96 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-ynyl]-4-hydroxyoxolan-3-yl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-ynyl]-4-hydroxyoxolan-3-yl]hept-5-enoate
PubChem CID59107221
Molecular FormulaC24H31ClO6
Molecular Weight450.96 g/mol
Exact Mass450.18
IUPAC Namepropan-2-yl (Z)-7-[(3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-ynyl]-4-hydroxyoxolan-3-yl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1C(C#C[C@@H](O)COc2cccc(Cl)c2)OC[C@@H]1O
InChIInChI=1S/C24H31ClO6/c1-17(2)31-24(28)11-6-4-3-5-10-21-22(27)16-30-23(21)13-12-19(26)15-29-20-9-7-8-18(25)14-20/h3,5,7-9,14,17,19,21-23,26-27H,4,6,10-11,15-16H2,1-2H3/b5-3-/t19-,21+,22+,23?/m1/s1
InChIKeyWPATWFLFVJPNNY-LVIDXGSPSA-N
XLogP3.53
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.96
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl (Z)-7-[(3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-ynyl]-4-hydroxyoxolan-3-yl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 59938277
propan-2-yl 8-[2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]oct-5-enoate
CID 75010332
propan-2-yl 7-[(2R,3R,4R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-methoxyoxolan-3-yl]hept-5-enoate
CID 57072356
propan-2-yl 7-[(2R,3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]hept-4-enoate
CID 90826277
propan-2-yl 7-[(5S)-5-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 68604872
propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 91424654
propan-2-yl (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 124869331
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 59938269
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 51371333
propan-2-yl 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 53394208
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 131954630
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-ynyl]-4-hydroxyoxolan-3-yl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-ynyl]-4-hydroxyoxolan-3-yl]hept-5-enoate (CID 59107221) is propan-2-yl (Z)-7-[(3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-ynyl]-4-hydroxyoxolan-3-yl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-ynyl]-4-hydroxyoxolan-3-yl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-ynyl]-4-hydroxyoxolan-3-yl]hept-5-enoate is CC(C)OC(=O)CCC/C=C\C[C@@H]1C(C#C[C@@H](O)COc2cccc(Cl)c2)OC[C@@H]1O.
What is the InChIKey of propan-2-yl (Z)-7-[(3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-ynyl]-4-hydroxyoxolan-3-yl]hept-5-enoate?
The InChIKey is WPATWFLFVJPNNY-LVIDXGSPSA-N. The full InChI is InChI=1S/C24H31ClO6/c1-17(2)31-24(28)11-6-4-3-5-10-21-22(27)16-30-23(21)13-12-19(26)15-29-20-9-7-8-18(25)14-20/h3,5,7-9,14,17,19,21-23,26-27H,4,6,10-11,15-16H2,1-2H3/b5-3-/t19-,21+,22+,23?/m1/s1.
What are the key properties of propan-2-yl (Z)-7-[(3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-ynyl]-4-hydroxyoxolan-3-yl]hept-5-enoate?
propan-2-yl (Z)-7-[(3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-ynyl]-4-hydroxyoxolan-3-yl]hept-5-enoate has a molecular weight of 450.96 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-ynyl]-4-hydroxyoxolan-3-yl]hept-5-enoate is sourced from PubChem (CID 59107221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).