1-hexadecyl-6-hydroxy-2-nonyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione

C33H58O7 — CID 140629672

IUPAC1-hexadecyl-6-hydroxy-2-nonyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
SMILESCCCCCCCCCCCCCCCCC12OC(=O)CC(O)(CC(=O)OC1CCCCCCCCC)C(=O)O2
InChIInChI=1S/C33H58O7/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-33-28(24-22-20-18-10-8-6-4-2)38-29(34)26-32(37,31(36)40-33)27-30(35)39-33/h28,37H,3-27H2,1-2H3
InChIKeyDYAFOIVMRCXPTK-UHFFFAOYSA-N
MW566.82 g/mol
LogP8.23
Rot. Bonds23

About 1-hexadecyl-6-hydroxy-2-nonyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione

1-hexadecyl-6-hydroxy-2-nonyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione (PubChem CID 140629672) has the molecular formula C33H58O7 and a molecular weight of 566.82 g/mol. Its IUPAC name is 1-hexadecyl-6-hydroxy-2-nonyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione.

Molecular Properties

Compound Name1-hexadecyl-6-hydroxy-2-nonyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
PubChem CID140629672
Molecular FormulaC33H58O7
Molecular Weight566.82 g/mol
Exact Mass566.42
IUPAC Name1-hexadecyl-6-hydroxy-2-nonyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
SMILESCCCCCCCCCCCCCCCCC12OC(=O)CC(O)(CC(=O)OC1CCCCCCCCC)C(=O)O2
InChIInChI=1S/C33H58O7/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-33-28(24-22-20-18-10-8-6-4-2)38-29(34)26-32(37,31(36)40-33)27-30(35)39-33/h28,37H,3-27H2,1-2H3
InChIKeyDYAFOIVMRCXPTK-UHFFFAOYSA-N
XLogP8.23
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.82
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-hexadecyl-6-hydroxy-2-nonyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione with MolForge

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Related Compounds

1-hexadecyl-6-hydroxy-2-(14-methylpentadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 140629697
1-hexadecyl-6-hydroxy-2-(18-methylnonadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 140629713
1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 141144955
1-decyl-2,6-dihydroxy-2-octyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 141301613
2-heptyl-3,4,7-trihydroxy-3,7-dimethyl-2,4-dihydrofuro[3,4-b]pyran-5-one
CID 162815841
9-hydroxy-7,11-dioxo-2,5-dipentyl-1,6-dioxacycloundecane-9-carboxylic acid
CID 175101146
5,5-diheptyl-4,4-dimethyloxolan-2-one
CID 10781290
4-dodecyloxetan-2-one
CID 90110174
3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone
CID 139778449
3-hexadecyloxirane-2,2-diol
CID 18949694
3-methyl-3-undecyloxolane-2,5-dione
CID 139886966
(5S)-5-tridecyloxolan-2-one
CID 11065462

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-6-hydroxy-2-nonyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione?
The IUPAC name of 1-hexadecyl-6-hydroxy-2-nonyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione (CID 140629672) is 1-hexadecyl-6-hydroxy-2-nonyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione.
What is the SMILES notation for 1-hexadecyl-6-hydroxy-2-nonyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione?
The canonical SMILES for 1-hexadecyl-6-hydroxy-2-nonyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione is CCCCCCCCCCCCCCCCC12OC(=O)CC(O)(CC(=O)OC1CCCCCCCCC)C(=O)O2.
What is the InChIKey of 1-hexadecyl-6-hydroxy-2-nonyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione?
The InChIKey is DYAFOIVMRCXPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O7/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-33-28(24-22-20-18-10-8-6-4-2)38-29(34)26-32(37,31(36)40-33)27-30(35)39-33/h28,37H,3-27H2,1-2H3.
What are the key properties of 1-hexadecyl-6-hydroxy-2-nonyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione?
1-hexadecyl-6-hydroxy-2-nonyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione has a molecular weight of 566.82 g/mol, XLogP of 8.23, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-6-hydroxy-2-nonyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione is sourced from PubChem (CID 140629672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).