methyl 7-[(2R,3R,5S)-2-(10,10-dimethyl-9-oxoundec-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoate

C26H44O5 — CID 57115937

IUPACmethyl 7-[(2R,3R,5S)-2-(10,10-dimethyl-9-oxoundec-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoate
SMILESCOC(=O)C=CCCCCC1[C@@H](C=CCCCCCCC(=O)C(C)(C)C)[C@H](O)C[C@@H]1O
InChIInChI=1S/C26H44O5/c1-26(2,3)24(29)17-13-8-6-5-7-11-15-20-21(23(28)19-22(20)27)16-12-9-10-14-18-25(30)31-4/h11,14-15,18,20-23,27-28H,5-10,12-13,16-17,19H2,1-4H3/t20-,21?,22-,23+/m1/s1
InChIKeyZTKUDNINOQJMCW-GTCWDNOESA-N
MW436.63 g/mol
LogP5.15
Rot. Bonds14

About methyl 7-[(2R,3R,5S)-2-(10,10-dimethyl-9-oxoundec-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoate

methyl 7-[(2R,3R,5S)-2-(10,10-dimethyl-9-oxoundec-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoate (PubChem CID 57115937) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is methyl 7-[(2R,3R,5S)-2-(10,10-dimethyl-9-oxoundec-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoate.

Molecular Properties

Compound Namemethyl 7-[(2R,3R,5S)-2-(10,10-dimethyl-9-oxoundec-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoate
PubChem CID57115937
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Namemethyl 7-[(2R,3R,5S)-2-(10,10-dimethyl-9-oxoundec-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoate
SMILESCOC(=O)C=CCCCCC1[C@@H](C=CCCCCCCC(=O)C(C)(C)C)[C@H](O)C[C@@H]1O
InChIInChI=1S/C26H44O5/c1-26(2,3)24(29)17-13-8-6-5-7-11-15-20-21(23(28)19-22(20)27)16-12-9-10-14-18-25(30)31-4/h11,14-15,18,20-23,27-28H,5-10,12-13,16-17,19H2,1-4H3/t20-,21?,22-,23+/m1/s1
InChIKeyZTKUDNINOQJMCW-GTCWDNOESA-N
XLogP5.15
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 55.15
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 7-[(2R,3R,5S)-2-(10,10-dimethyl-9-oxoundec-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoate with MolForge

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Related Compounds

7-[(2R,3R,5S)-2-(8-ethoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoic acid
CID 57191528
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
dimethyl undec-2-enedioate
CID 71341268
methyl 7-[(1R,2R,3R,5S)-2-[3-(1-but-2-ynylcyclobutyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]hept-2-enoate
CID 57113570
methyl 7-[3-[(2-bromophenyl)methoxy]-2-formyl-5-hydroxycyclopentyl]hept-2-enoate
CID 54569942
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 8-oxonon-2-enoate
CID 587965
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoic acid
CID 5283118
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid
CID 22817093
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-non-1-enylcyclopentyl]hept-5-enoic acid
CID 54269454
methyl (2E)-octadeca-2,17-dienoate
CID 11781391

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R,3R,5S)-2-(10,10-dimethyl-9-oxoundec-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoate?
The IUPAC name of methyl 7-[(2R,3R,5S)-2-(10,10-dimethyl-9-oxoundec-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoate (CID 57115937) is methyl 7-[(2R,3R,5S)-2-(10,10-dimethyl-9-oxoundec-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoate.
What is the SMILES notation for methyl 7-[(2R,3R,5S)-2-(10,10-dimethyl-9-oxoundec-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoate?
The canonical SMILES for methyl 7-[(2R,3R,5S)-2-(10,10-dimethyl-9-oxoundec-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoate is COC(=O)C=CCCCCC1[C@@H](C=CCCCCCCC(=O)C(C)(C)C)[C@H](O)C[C@@H]1O.
What is the InChIKey of methyl 7-[(2R,3R,5S)-2-(10,10-dimethyl-9-oxoundec-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoate?
The InChIKey is ZTKUDNINOQJMCW-GTCWDNOESA-N. The full InChI is InChI=1S/C26H44O5/c1-26(2,3)24(29)17-13-8-6-5-7-11-15-20-21(23(28)19-22(20)27)16-12-9-10-14-18-25(30)31-4/h11,14-15,18,20-23,27-28H,5-10,12-13,16-17,19H2,1-4H3/t20-,21?,22-,23+/m1/s1.
What are the key properties of methyl 7-[(2R,3R,5S)-2-(10,10-dimethyl-9-oxoundec-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoate?
methyl 7-[(2R,3R,5S)-2-(10,10-dimethyl-9-oxoundec-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoate has a molecular weight of 436.63 g/mol, XLogP of 5.15, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R,3R,5S)-2-(10,10-dimethyl-9-oxoundec-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoate is sourced from PubChem (CID 57115937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).