[(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate

C37H70O5 — CID 91085686

IUPAC[(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)CO
InChIInChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-34(39)37(35(40)33-38)42-36(41)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35,37-38,40H,3-16,19-33H2,1-2H3/t35-,37+/m0/s1
InChIKeyPFKOWUFGAQZKCC-YBZKQSBQSA-N
MW594.96 g/mol
LogP10.34
Rot. Bonds33

About [(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate

[(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate (PubChem CID 91085686) has the molecular formula C37H70O5 and a molecular weight of 594.96 g/mol. Its IUPAC name is [(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate.

Molecular Properties

Compound Name[(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate
PubChem CID91085686
Molecular FormulaC37H70O5
Molecular Weight594.96 g/mol
Exact Mass594.52
IUPAC Name[(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)CO
InChIInChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-34(39)37(35(40)33-38)42-36(41)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35,37-38,40H,3-16,19-33H2,1-2H3/t35-,37+/m0/s1
InChIKeyPFKOWUFGAQZKCC-YBZKQSBQSA-N
XLogP10.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.96
LogP ≤ 510.34
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'}

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Related Compounds

(1,2-dihydroxy-4-oxohenicosa-12,15-dien-3-yl) octadec-9-enoate
CID 54491099
[17,19-di(hexadecanoyloxy)-16,20-dioxopentatriacontan-18-yl] (Z)-octadec-9-enoate
CID 142692878
1,2,3-trihydroxypropyl octadec-9-enoate
CID 54315140
[(E)-2-hydroxy-4-oxo-1-phosphonooxyhenicos-12-en-3-yl] (E)-octadec-9-enoate
CID 174743172
[(Z)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hydrogen sulfate
CID 139972377
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate
CID 57481111
(3-hexadec-9-enoyloxy-1-hydroxy-4-oxohexan-2-yl) hexadec-9-enoate
CID 90974122
diethyl 2,3-di(octadec-9-enoyloxy)butanedioate
CID 123527003
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol
CID 174250478
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
1,2-dihydroxytetracos-12-en-3-one
CID 172996301

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate?
The IUPAC name of [(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate (CID 91085686) is [(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate.
What is the SMILES notation for [(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate?
The canonical SMILES for [(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate is CCCCCCCCC=CCCCCCCCC(=O)[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)CO.
What is the InChIKey of [(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate?
The InChIKey is PFKOWUFGAQZKCC-YBZKQSBQSA-N. The full InChI is InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-34(39)37(35(40)33-38)42-36(41)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35,37-38,40H,3-16,19-33H2,1-2H3/t35-,37+/m0/s1.
What are the key properties of [(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate?
[(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate has a molecular weight of 594.96 g/mol, XLogP of 10.34, 33 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate is sourced from PubChem (CID 91085686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).