icos-2-enyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate

C42H73ClO4 — CID 90218945

IUPACicos-2-enyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
SMILESCCCCCCCCCCCCCCCCCC=CCOC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C[C@H](O)C2(CC)CCC2)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C42H73ClO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-34-47-41(46)31-24-21-20-23-28-36-37(39(44)35-38(36)43)29-26-30-40(45)42(4-2)32-27-33-42/h20,22-23,25-26,29,36-40,44-45H,3-19,21,24,27-28,30-35H2,1-2H3/b23-20-,25-22?,29-26+/t36-,37-,38-,39-,40+/m1/s1
InChIKeyUKANUFCVXPHZNP-LDVNBQMASA-N
MW677.49 g/mol
LogP11.96
Rot. Bonds29

About icos-2-enyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate

icos-2-enyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate (PubChem CID 90218945) has the molecular formula C42H73ClO4 and a molecular weight of 677.49 g/mol. Its IUPAC name is icos-2-enyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Nameicos-2-enyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
PubChem CID90218945
Molecular FormulaC42H73ClO4
Molecular Weight677.49 g/mol
Exact Mass676.52
IUPAC Nameicos-2-enyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
SMILESCCCCCCCCCCCCCCCCCC=CCOC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C[C@H](O)C2(CC)CCC2)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C42H73ClO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-34-47-41(46)31-24-21-20-23-28-36-37(39(44)35-38(36)43)29-26-30-40(45)42(4-2)32-27-33-42/h20,22-23,25-26,29,36-40,44-45H,3-19,21,24,27-28,30-35H2,1-2H3/b23-20-,25-22?,29-26+/t36-,37-,38-,39-,40+/m1/s1
InChIKeyUKANUFCVXPHZNP-LDVNBQMASA-N
XLogP11.96
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.49
LogP ≤ 511.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze icos-2-enyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate with MolForge

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Related Compounds

[2-[hexadecyl(methyl)amino]-2-oxoethyl] (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 71607678
(Z)-8-[(1R,2R,3R,5R)-5-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]oct-6-en-2-one
CID 58319509
2-[5-[(1R,2R,3R,5R)-5-chloro-2-[(4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]pent-3-enyl]octadec-3-enoic acid
CID 154363535
2-[(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoyl]oxyethyl 3-hexadecoxybenzoate
CID 71607506
3-[(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoyl]oxypropyl 3-hexadecylbenzoate
CID 71607609
methyl (E)-7-[(1S,2R,3R,5R)-5-cyano-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 67244027
(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]-2-[2-[hexadecyl(methyl)amino]-2-oxoethyl]hept-5-enoic acid
CID 151445337
(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]-2-[methyl(octadecyl)amino]-2-(2-oxoethyl)hept-5-enoic acid
CID 90218889
(Z)-7-[(1R,3R,5S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enal
CID 88530323
(Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 70138738
(Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70272225
ethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate
CID 70598644

Frequently Asked Questions

What is the IUPAC name of icos-2-enyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate?
The IUPAC name of icos-2-enyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate (CID 90218945) is icos-2-enyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for icos-2-enyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for icos-2-enyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate is CCCCCCCCCCCCCCCCCC=CCOC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C[C@H](O)C2(CC)CCC2)[C@H](O)C[C@H]1Cl.
What is the InChIKey of icos-2-enyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate?
The InChIKey is UKANUFCVXPHZNP-LDVNBQMASA-N. The full InChI is InChI=1S/C42H73ClO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-34-47-41(46)31-24-21-20-23-28-36-37(39(44)35-38(36)43)29-26-30-40(45)42(4-2)32-27-33-42/h20,22-23,25-26,29,36-40,44-45H,3-19,21,24,27-28,30-35H2,1-2H3/b23-20-,25-22?,29-26+/t36-,37-,38-,39-,40+/m1/s1.
What are the key properties of icos-2-enyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate?
icos-2-enyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate has a molecular weight of 677.49 g/mol, XLogP of 11.96, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for icos-2-enyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 90218945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).