(4-formyl-5-hexadecanoyloxy-6-methyl-3,4-dihydro-2H-pyran-3-yl) hexadecanoate

C39H70O6 — CID 175003170

IUPAC(4-formyl-5-hexadecanoyloxy-6-methyl-3,4-dihydro-2H-pyran-3-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1=C(C)OCC(OC(=O)CCCCCCCCCCCCCCC)C1C=O
InChIInChI=1S/C39H70O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(41)44-36-33-43-34(3)39(35(36)32-40)45-38(42)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32,35-36H,4-31,33H2,1-3H3
InChIKeyYNGAJLAVVJJUCO-UHFFFAOYSA-N
MW634.98 g/mol
LogP11.48
Rot. Bonds31

About (4-formyl-5-hexadecanoyloxy-6-methyl-3,4-dihydro-2H-pyran-3-yl) hexadecanoate

(4-formyl-5-hexadecanoyloxy-6-methyl-3,4-dihydro-2H-pyran-3-yl) hexadecanoate (PubChem CID 175003170) has the molecular formula C39H70O6 and a molecular weight of 634.98 g/mol. Its IUPAC name is (4-formyl-5-hexadecanoyloxy-6-methyl-3,4-dihydro-2H-pyran-3-yl) hexadecanoate.

Molecular Properties

Compound Name(4-formyl-5-hexadecanoyloxy-6-methyl-3,4-dihydro-2H-pyran-3-yl) hexadecanoate
PubChem CID175003170
Molecular FormulaC39H70O6
Molecular Weight634.98 g/mol
Exact Mass634.52
IUPAC Name(4-formyl-5-hexadecanoyloxy-6-methyl-3,4-dihydro-2H-pyran-3-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1=C(C)OCC(OC(=O)CCCCCCCCCCCCCCC)C1C=O
InChIInChI=1S/C39H70O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(41)44-36-33-43-34(3)39(35(36)32-40)45-38(42)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32,35-36H,4-31,33H2,1-3H3
InChIKeyYNGAJLAVVJJUCO-UHFFFAOYSA-N
XLogP11.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.98
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-formyl-6-methyl-5-tetradecanoyloxy-3,4-dihydro-2H-pyran-3-yl) tetradecanoate
CID 175003035
(5-dodecanoyloxy-6-methyl-4-oxo-2,3-dihydropyran-3-yl) dodecanoate
CID 152713052
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
[(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate
CID 129219687
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
cyclopropyl decanoate
CID 154321154
(2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate
CID 139797741
(2-methoxycyclohexyl) hexanoate
CID 78887524
[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate
CID 125473381
[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
CID 58711194
[(2S,3R)-2-(hydroxymethyl)-5-oxooxolan-3-yl] tetradecanoate
CID 11359830
[(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate
CID 143843117

Frequently Asked Questions

What is the IUPAC name of (4-formyl-5-hexadecanoyloxy-6-methyl-3,4-dihydro-2H-pyran-3-yl) hexadecanoate?
The IUPAC name of (4-formyl-5-hexadecanoyloxy-6-methyl-3,4-dihydro-2H-pyran-3-yl) hexadecanoate (CID 175003170) is (4-formyl-5-hexadecanoyloxy-6-methyl-3,4-dihydro-2H-pyran-3-yl) hexadecanoate.
What is the SMILES notation for (4-formyl-5-hexadecanoyloxy-6-methyl-3,4-dihydro-2H-pyran-3-yl) hexadecanoate?
The canonical SMILES for (4-formyl-5-hexadecanoyloxy-6-methyl-3,4-dihydro-2H-pyran-3-yl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1=C(C)OCC(OC(=O)CCCCCCCCCCCCCCC)C1C=O.
What is the InChIKey of (4-formyl-5-hexadecanoyloxy-6-methyl-3,4-dihydro-2H-pyran-3-yl) hexadecanoate?
The InChIKey is YNGAJLAVVJJUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(41)44-36-33-43-34(3)39(35(36)32-40)45-38(42)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32,35-36H,4-31,33H2,1-3H3.
What are the key properties of (4-formyl-5-hexadecanoyloxy-6-methyl-3,4-dihydro-2H-pyran-3-yl) hexadecanoate?
(4-formyl-5-hexadecanoyloxy-6-methyl-3,4-dihydro-2H-pyran-3-yl) hexadecanoate has a molecular weight of 634.98 g/mol, XLogP of 11.48, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-5-hexadecanoyloxy-6-methyl-3,4-dihydro-2H-pyran-3-yl) hexadecanoate is sourced from PubChem (CID 175003170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).