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

C24H33ClO6 — CID 90826277

IUPACpropan-2-yl 7-[(2R,3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]hept-4-enoate
SMILESCC(C)OC(=O)CCC=CCC[C@H]1[C@@H](O)CO[C@@H]1C=C[C@@H](O)COc1cccc(Cl)c1
InChIInChI=1S/C24H33ClO6/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/h3-4,7-9,12-14,17,19,21-23,26-27H,5-6,10-11,15-16H2,1-2H3/t19-,21+,22+,23-/m1/s1
InChIKeyIMMLEBMPKJECHF-YPIGPJMWSA-N
MW452.98 g/mol
LogP4.08
Rot. Bonds12

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

propan-2-yl 7-[(2R,3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]hept-4-enoate (PubChem CID 90826277) has the molecular formula C24H33ClO6 and a molecular weight of 452.98 g/mol. Its IUPAC name is propan-2-yl 7-[(2R,3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]hept-4-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(2R,3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]hept-4-enoate
PubChem CID90826277
Molecular FormulaC24H33ClO6
Molecular Weight452.98 g/mol
Exact Mass452.20
IUPAC Namepropan-2-yl 7-[(2R,3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]hept-4-enoate
SMILESCC(C)OC(=O)CCC=CCC[C@H]1[C@@H](O)CO[C@@H]1C=C[C@@H](O)COc1cccc(Cl)c1
InChIInChI=1S/C24H33ClO6/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/h3-4,7-9,12-14,17,19,21-23,26-27H,5-6,10-11,15-16H2,1-2H3/t19-,21+,22+,23-/m1/s1
InChIKeyIMMLEBMPKJECHF-YPIGPJMWSA-N
XLogP4.08
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.98
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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 (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 59938277
(5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-4-[(Z)-hept-3-enyl]oxolan-3-ol
CID 59096175
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
propan-2-yl 2-[4-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]but-2-enoxy]acetate
CID 91163340
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
4-[(E)-hept-2-enyl]-5-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]oxolan-3-ol
CID 18718299
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225
(E)-7-[(1S,2R,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 124545003
(E)-7-[(1S,2S,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 102056227
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(2R,3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]hept-4-enoate?
The IUPAC name of 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) is propan-2-yl 7-[(2R,3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]hept-4-enoate.
What is the SMILES notation for propan-2-yl 7-[(2R,3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]hept-4-enoate?
The canonical SMILES for propan-2-yl 7-[(2R,3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]hept-4-enoate is CC(C)OC(=O)CCC=CCC[C@H]1[C@@H](O)CO[C@@H]1C=C[C@@H](O)COc1cccc(Cl)c1.
What is the InChIKey of propan-2-yl 7-[(2R,3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]hept-4-enoate?
The InChIKey is IMMLEBMPKJECHF-YPIGPJMWSA-N. The full InChI is InChI=1S/C24H33ClO6/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/h3-4,7-9,12-14,17,19,21-23,26-27H,5-6,10-11,15-16H2,1-2H3/t19-,21+,22+,23-/m1/s1.
What are the key properties of propan-2-yl 7-[(2R,3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]hept-4-enoate?
propan-2-yl 7-[(2R,3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]hept-4-enoate has a molecular weight of 452.98 g/mol, XLogP of 4.08, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(2R,3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]hept-4-enoate is sourced from PubChem (CID 90826277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).