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

C24H37NO4 — CID 67244027

IUPACmethyl (E)-7-[(1S,2R,3R,5R)-5-cyano-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
SMILESCCC1(C(O)C/C=C/[C@@H]2[C@@H](C/C=C/CCCC(=O)OC)[C@H](C#N)C[C@H]2O)CCC1
InChIInChI=1S/C24H37NO4/c1-3-24(14-9-15-24)22(27)12-8-11-20-19(18(17-25)16-21(20)26)10-6-4-5-7-13-23(28)29-2/h4,6,8,11,18-22,26-27H,3,5,7,9-10,12-16H2,1-2H3/b6-4+,11-8+/t18-,19-,20+,21+,22?/m0/s1
InChIKeySRPNVXOAFZSLGJ-MIGHXNCFSA-N
MW403.56 g/mol
LogP4.30
Rot. Bonds11

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

methyl (E)-7-[(1S,2R,3R,5R)-5-cyano-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate (PubChem CID 67244027) has the molecular formula C24H37NO4 and a molecular weight of 403.56 g/mol. Its IUPAC name is methyl (E)-7-[(1S,2R,3R,5R)-5-cyano-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[(1S,2R,3R,5R)-5-cyano-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
PubChem CID67244027
Molecular FormulaC24H37NO4
Molecular Weight403.56 g/mol
Exact Mass403.27
IUPAC Namemethyl (E)-7-[(1S,2R,3R,5R)-5-cyano-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
SMILESCCC1(C(O)C/C=C/[C@@H]2[C@@H](C/C=C/CCCC(=O)OC)[C@H](C#N)C[C@H]2O)CCC1
InChIInChI=1S/C24H37NO4/c1-3-24(14-9-15-24)22(27)12-8-11-20-19(18(17-25)16-21(20)26)10-6-4-5-7-13-23(28)29-2/h4,6,8,11,18-22,26-27H,3,5,7,9-10,12-16H2,1-2H3/b6-4+,11-8+/t18-,19-,20+,21+,22?/m0/s1
InChIKeySRPNVXOAFZSLGJ-MIGHXNCFSA-N
XLogP4.30
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 54.30
H-Bond Donors ≤ 52
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 methyl (E)-7-[(1S,2R,3R,5R)-5-cyano-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate with MolForge

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Related Compounds

(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
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
(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
[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)-7-[(1S,3R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 71090896
methyl 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 67244079
methyl 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 66909358
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
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-prop-2-enylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 59070703
5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 66909349
methyl (Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclohexylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
CID 59070692

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[(1S,2R,3R,5R)-5-cyano-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate?
The IUPAC name of 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) is methyl (E)-7-[(1S,2R,3R,5R)-5-cyano-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (E)-7-[(1S,2R,3R,5R)-5-cyano-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (E)-7-[(1S,2R,3R,5R)-5-cyano-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate is CCC1(C(O)C/C=C/[C@@H]2[C@@H](C/C=C/CCCC(=O)OC)[C@H](C#N)C[C@H]2O)CCC1.
What is the InChIKey of methyl (E)-7-[(1S,2R,3R,5R)-5-cyano-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate?
The InChIKey is SRPNVXOAFZSLGJ-MIGHXNCFSA-N. The full InChI is InChI=1S/C24H37NO4/c1-3-24(14-9-15-24)22(27)12-8-11-20-19(18(17-25)16-21(20)26)10-6-4-5-7-13-23(28)29-2/h4,6,8,11,18-22,26-27H,3,5,7,9-10,12-16H2,1-2H3/b6-4+,11-8+/t18-,19-,20+,21+,22?/m0/s1.
What are the key properties of methyl (E)-7-[(1S,2R,3R,5R)-5-cyano-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate?
methyl (E)-7-[(1S,2R,3R,5R)-5-cyano-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate has a molecular weight of 403.56 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[(1S,2R,3R,5R)-5-cyano-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 67244027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).