[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] octadecanoate

C27H50O7 — CID 121411478

IUPAC[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] octadecanoate
SMILESC=CCC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H50O7/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(30)34-21-23(29)26(32)27(33)25(31)22(28)19-4-2/h4,23,25-27,29,31-33H,2-3,5-21H2,1H3/t23-,25+,26-,27-/m1/s1
InChIKeyBARRWVHIOLNGSF-INVSNAKLSA-N
MW486.69 g/mol
LogP4.38
Rot. Bonds24

About [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] octadecanoate

[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] octadecanoate (PubChem CID 121411478) has the molecular formula C27H50O7 and a molecular weight of 486.69 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] octadecanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] octadecanoate
PubChem CID121411478
Molecular FormulaC27H50O7
Molecular Weight486.69 g/mol
Exact Mass486.36
IUPAC Name[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] octadecanoate
SMILESC=CCC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H50O7/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(30)34-21-23(29)26(32)27(33)25(31)22(28)19-4-2/h4,23,25-27,29,31-33H,2-3,5-21H2,1H3/t23-,25+,26-,27-/m1/s1
InChIKeyBARRWVHIOLNGSF-INVSNAKLSA-N
XLogP4.38
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.69
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] octadecanoate with MolForge

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Related Compounds

[(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate
CID 155928861
2,3,4,5,6-pentahydroxyhexyl hexadecanoate
CID 14914
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104
2,3,4,5,6-pentahydroxyhexyl octadecanoate
CID 13476566
[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexadecanoate
CID 101152395
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] octadecanoate
CID 88664091
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
CID 22216382
[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate
CID 122404058
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxotetracos-15-enyl] prop-2-enoate
CID 173207504
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
CID 71547441
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
CID 158014556
oxirane;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate
CID 22807269

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] octadecanoate?
The IUPAC name of [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] octadecanoate (CID 121411478) is [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] octadecanoate.
What is the SMILES notation for [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] octadecanoate?
The canonical SMILES for [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] octadecanoate is C=CCC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] octadecanoate?
The InChIKey is BARRWVHIOLNGSF-INVSNAKLSA-N. The full InChI is InChI=1S/C27H50O7/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(30)34-21-23(29)26(32)27(33)25(31)22(28)19-4-2/h4,23,25-27,29,31-33H,2-3,5-21H2,1H3/t23-,25+,26-,27-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] octadecanoate?
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] octadecanoate has a molecular weight of 486.69 g/mol, XLogP of 4.38, 24 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] octadecanoate is sourced from PubChem (CID 121411478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).