[(3R,4R,6S)-3,4-dihydroxypentadec-1-en-6-yl] (3R)-3-hydroxypent-4-enoate

C20H36O5 — CID 66561944

IUPAC[(3R,4R,6S)-3,4-dihydroxypentadec-1-en-6-yl] (3R)-3-hydroxypent-4-enoate
SMILESC=C[C@@H](O)[C@H](O)C[C@H](CCCCCCCCC)OC(=O)C[C@@H](O)C=C
InChIInChI=1S/C20H36O5/c1-4-7-8-9-10-11-12-13-17(15-19(23)18(22)6-3)25-20(24)14-16(21)5-2/h5-6,16-19,21-23H,2-4,7-15H2,1H3/t16-,17-,18+,19+/m0/s1
InChIKeyXFMJJTXZMIIPBJ-INDMIFKZSA-N
MW356.50 g/mol
LogP3.27
Rot. Bonds16

About [(3R,4R,6S)-3,4-dihydroxypentadec-1-en-6-yl] (3R)-3-hydroxypent-4-enoate

[(3R,4R,6S)-3,4-dihydroxypentadec-1-en-6-yl] (3R)-3-hydroxypent-4-enoate (PubChem CID 66561944) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is [(3R,4R,6S)-3,4-dihydroxypentadec-1-en-6-yl] (3R)-3-hydroxypent-4-enoate.

Molecular Properties

Compound Name[(3R,4R,6S)-3,4-dihydroxypentadec-1-en-6-yl] (3R)-3-hydroxypent-4-enoate
PubChem CID66561944
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name[(3R,4R,6S)-3,4-dihydroxypentadec-1-en-6-yl] (3R)-3-hydroxypent-4-enoate
SMILESC=C[C@@H](O)[C@H](O)C[C@H](CCCCCCCCC)OC(=O)C[C@@H](O)C=C
InChIInChI=1S/C20H36O5/c1-4-7-8-9-10-11-12-13-17(15-19(23)18(22)6-3)25-20(24)14-16(21)5-2/h5-6,16-19,21-23H,2-4,7-15H2,1H3/t16-,17-,18+,19+/m0/s1
InChIKeyXFMJJTXZMIIPBJ-INDMIFKZSA-N
XLogP3.27
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.27
H-Bond Donors ≤ 53
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 [(3R,4R,6S)-3,4-dihydroxypentadec-1-en-6-yl] (3R)-3-hydroxypent-4-enoate with MolForge

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Related Compounds

Seimatopolide A
CID 57409555
16-Heptadecene-1,2,4-triol, 1-acetate, (2S,4S)-
CID 25107527
2,4-Dihydroxyheptadec-16-enyl acetate
CID 3624980
Avocadene 4-acetate
CID 45360076
Seimatopolide B
CID 57409556
16-Heptadecene-1,2,4-triol, 2-acetate
CID 45360032
(2R,4R)-1-Acetoxy-2,4-dihydroxyheptadec-16-ene; AcO-avocadene; Avocadene acetate
CID 40469824
Phomolide G
CID 60170893
Phomolide H
CID 102227123
[(2R,4R)-1,2-dihydroxyheptadec-16-en-4-yl] acetate
CID 26500336
(2R,4S,5R,6E,8S)-2-heptyl-4,5,8-trihydroxy-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 49788509
4,5,8-Trihydroxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 72672707

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6S)-3,4-dihydroxypentadec-1-en-6-yl] (3R)-3-hydroxypent-4-enoate?
The IUPAC name of [(3R,4R,6S)-3,4-dihydroxypentadec-1-en-6-yl] (3R)-3-hydroxypent-4-enoate (CID 66561944) is [(3R,4R,6S)-3,4-dihydroxypentadec-1-en-6-yl] (3R)-3-hydroxypent-4-enoate.
What is the SMILES notation for [(3R,4R,6S)-3,4-dihydroxypentadec-1-en-6-yl] (3R)-3-hydroxypent-4-enoate?
The canonical SMILES for [(3R,4R,6S)-3,4-dihydroxypentadec-1-en-6-yl] (3R)-3-hydroxypent-4-enoate is C=C[C@@H](O)[C@H](O)C[C@H](CCCCCCCCC)OC(=O)C[C@@H](O)C=C.
What is the InChIKey of [(3R,4R,6S)-3,4-dihydroxypentadec-1-en-6-yl] (3R)-3-hydroxypent-4-enoate?
The InChIKey is XFMJJTXZMIIPBJ-INDMIFKZSA-N. The full InChI is InChI=1S/C20H36O5/c1-4-7-8-9-10-11-12-13-17(15-19(23)18(22)6-3)25-20(24)14-16(21)5-2/h5-6,16-19,21-23H,2-4,7-15H2,1H3/t16-,17-,18+,19+/m0/s1.
What are the key properties of [(3R,4R,6S)-3,4-dihydroxypentadec-1-en-6-yl] (3R)-3-hydroxypent-4-enoate?
[(3R,4R,6S)-3,4-dihydroxypentadec-1-en-6-yl] (3R)-3-hydroxypent-4-enoate has a molecular weight of 356.50 g/mol, XLogP of 3.27, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6S)-3,4-dihydroxypentadec-1-en-6-yl] (3R)-3-hydroxypent-4-enoate is sourced from PubChem (CID 66561944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).