[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enyl] acetate

C24H33ClO6 — CID 70566918

IUPAC[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enyl] acetate
SMILESCC(=O)OCCCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccc(Cl)cc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C24H33ClO6/c1-17(26)30-14-6-4-2-3-5-7-21-22(24(29)15-23(21)28)13-10-19(27)16-31-20-11-8-18(25)9-12-20/h3,5,8-13,19,21-24,27-29H,2,4,6-7,14-16H2,1H3/b5-3-,13-10+/t19-,21-,22-,23+,24-/m1/s1
InChIKeyBCGLYJKXYNAKRD-VASAFYDISA-N
MW452.98 g/mol
LogP3.67
Rot. Bonds12

About [(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enyl] acetate

[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enyl] acetate (PubChem CID 70566918) has the molecular formula C24H33ClO6 and a molecular weight of 452.98 g/mol. Its IUPAC name is [(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enyl] acetate.

Molecular Properties

Compound Name[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enyl] acetate
PubChem CID70566918
Molecular FormulaC24H33ClO6
Molecular Weight452.98 g/mol
Exact Mass452.20
IUPAC Name[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enyl] acetate
SMILESCC(=O)OCCCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccc(Cl)cc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C24H33ClO6/c1-17(26)30-14-6-4-2-3-5-7-21-22(24(29)15-23(21)28)13-10-19(27)16-31-20-11-8-18(25)9-12-20/h3,5,8-13,19,21-24,27-29H,2,4,6-7,14-16H2,1H3/b5-3-,13-10+/t19-,21-,22-,23+,24-/m1/s1
InChIKeyBCGLYJKXYNAKRD-VASAFYDISA-N
XLogP3.67
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.98
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enyl] acetate with MolForge

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Related Compounds

(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 10251792
(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
[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enyl]-methylphosphinic acid
CID 102305177
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225
trans-(4R,5R)-4-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-(7-hydroxyhept-2-enyl)cyclopentane-1,3-diol
CID 91440427
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
4-(dihydroxyamino)oxybutyl 2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]propanoate
CID 89068876
(Z)-N-cyclopropyl-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide
CID 25242271
(Z)-N-(cyclopropylmethyl)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide
CID 95170523
(Z)-7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-thiophen-3-yloxybut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 58806886
4-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-(7-hydroxy-7-methoxyhept-2-enyl)cyclopentane-1,3-diol
CID 123827061

Frequently Asked Questions

What is the IUPAC name of [(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enyl] acetate?
The IUPAC name of [(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enyl] acetate (CID 70566918) is [(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enyl] acetate.
What is the SMILES notation for [(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enyl] acetate?
The canonical SMILES for [(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enyl] acetate is CC(=O)OCCCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccc(Cl)cc2)[C@H](O)C[C@@H]1O.
What is the InChIKey of [(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enyl] acetate?
The InChIKey is BCGLYJKXYNAKRD-VASAFYDISA-N. The full InChI is InChI=1S/C24H33ClO6/c1-17(26)30-14-6-4-2-3-5-7-21-22(24(29)15-23(21)28)13-10-19(27)16-31-20-11-8-18(25)9-12-20/h3,5,8-13,19,21-24,27-29H,2,4,6-7,14-16H2,1H3/b5-3-,13-10+/t19-,21-,22-,23+,24-/m1/s1.
What are the key properties of [(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enyl] acetate?
[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enyl] acetate has a molecular weight of 452.98 g/mol, XLogP of 3.67, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enyl] acetate is sourced from PubChem (CID 70566918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).