methyl 7-[(1R,2R,3R,5S)-2-[3-(1-but-2-ynylcyclobutyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]hept-2-enoate

C24H38O5 — CID 57113570

IUPACmethyl 7-[(1R,2R,3R,5S)-2-[3-(1-but-2-ynylcyclobutyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]hept-2-enoate
SMILESCC#CCC1(C(O)CC[C@@H]2[C@@H](CCCCC=CC(=O)OC)[C@@H](O)C[C@H]2O)CCC1
InChIInChI=1S/C24H38O5/c1-3-4-14-24(15-9-16-24)22(27)13-12-19-18(20(25)17-21(19)26)10-7-5-6-8-11-23(28)29-2/h8,11,18-22,25-27H,5-7,9-10,12-17H2,1-2H3/t18-,19-,20+,21-,22?/m1/s1
InChIKeyCUAFHIFAZILAGV-VEIQOZLZSA-N
MW406.56 g/mol
LogP3.36
Rot. Bonds11

About methyl 7-[(1R,2R,3R,5S)-2-[3-(1-but-2-ynylcyclobutyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]hept-2-enoate

methyl 7-[(1R,2R,3R,5S)-2-[3-(1-but-2-ynylcyclobutyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]hept-2-enoate (PubChem CID 57113570) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-2-[3-(1-but-2-ynylcyclobutyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]hept-2-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-2-[3-(1-but-2-ynylcyclobutyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]hept-2-enoate
PubChem CID57113570
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-2-[3-(1-but-2-ynylcyclobutyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]hept-2-enoate
SMILESCC#CCC1(C(O)CC[C@@H]2[C@@H](CCCCC=CC(=O)OC)[C@@H](O)C[C@H]2O)CCC1
InChIInChI=1S/C24H38O5/c1-3-4-14-24(15-9-16-24)22(27)13-12-19-18(20(25)17-21(19)26)10-7-5-6-8-11-23(28)29-2/h8,11,18-22,25-27H,5-7,9-10,12-17H2,1-2H3/t18-,19-,20+,21-,22?/m1/s1
InChIKeyCUAFHIFAZILAGV-VEIQOZLZSA-N
XLogP3.36
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 7-[(1R,2R,3R,5S)-2-[3-(1-but-2-ynylcyclobutyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]hept-2-enoate with MolForge

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Related Compounds

methyl 7-[(2R,3R,5S)-2-(10,10-dimethyl-9-oxoundec-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoate
CID 57115937
dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate
CID 15695640
methyl (E)-7-[(1S,2R,3R,5S)-2-[(E,3S,4S)-7-cyclopropyl-3-hydroxy-4-methylhept-1-en-6-ynyl]-3-hydroxy-5-methylcyclopentyl]hept-2-enoate
CID 157364410
methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S,5S)-3,5-dimethylnon-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-2-enoate
CID 164976587
methyl (E)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-2-enoate
CID 139626842
methyl (Z)-14-cyclopropyl-14-hydroxytetradec-2-enoate
CID 11277889
methyl (E)-7-hydroxyoct-2-enoate
CID 11062875
7-[(1R,2R)-5-chloro-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid
CID 59956958
methyl 7-[3-[(2-bromophenyl)methoxy]-2-formyl-5-hydroxycyclopentyl]hept-2-enoate
CID 54569942
methyl (E)-9,10-dihydroxydec-2-enoate
CID 59411834
methyl (E)-7-hydroxynon-2-en-8-ynoate
CID 102270556
methyl (E)-7-[5-[(E)-7-methoxy-7-oxohept-5-enyl]-1,2,4-trioxolan-3-yl]hept-2-enoate
CID 15140121

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-2-[3-(1-but-2-ynylcyclobutyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]hept-2-enoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-2-[3-(1-but-2-ynylcyclobutyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]hept-2-enoate (CID 57113570) is methyl 7-[(1R,2R,3R,5S)-2-[3-(1-but-2-ynylcyclobutyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]hept-2-enoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-2-[3-(1-but-2-ynylcyclobutyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]hept-2-enoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-2-[3-(1-but-2-ynylcyclobutyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]hept-2-enoate is CC#CCC1(C(O)CC[C@@H]2[C@@H](CCCCC=CC(=O)OC)[C@@H](O)C[C@H]2O)CCC1.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-2-[3-(1-but-2-ynylcyclobutyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]hept-2-enoate?
The InChIKey is CUAFHIFAZILAGV-VEIQOZLZSA-N. The full InChI is InChI=1S/C24H38O5/c1-3-4-14-24(15-9-16-24)22(27)13-12-19-18(20(25)17-21(19)26)10-7-5-6-8-11-23(28)29-2/h8,11,18-22,25-27H,5-7,9-10,12-17H2,1-2H3/t18-,19-,20+,21-,22?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-2-[3-(1-but-2-ynylcyclobutyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]hept-2-enoate?
methyl 7-[(1R,2R,3R,5S)-2-[3-(1-but-2-ynylcyclobutyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]hept-2-enoate has a molecular weight of 406.56 g/mol, XLogP of 3.36, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-2-[3-(1-but-2-ynylcyclobutyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]hept-2-enoate is sourced from PubChem (CID 57113570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).