1-hexadecyl-6-hydroxy-2-(14-methylpentadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione

C40H72O7 — CID 140629697

IUPAC1-hexadecyl-6-hydroxy-2-(14-methylpentadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
SMILESCCCCCCCCCCCCCCCCC12OC(=O)CC(O)(CC(=O)OC1CCCCCCCCCCCCCC(C)C)C(=O)O2
InChIInChI=1S/C40H72O7/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-31-40-35(45-36(41)32-39(44,38(43)47-40)33-37(42)46-40)30-27-24-21-18-15-13-14-17-20-23-26-29-34(2)3/h34-35,44H,4-33H2,1-3H3
InChIKeyMBAGZDHTIINRHP-UHFFFAOYSA-N
MW665.01 g/mol
LogP10.82
Rot. Bonds29

About 1-hexadecyl-6-hydroxy-2-(14-methylpentadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione

1-hexadecyl-6-hydroxy-2-(14-methylpentadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione (PubChem CID 140629697) has the molecular formula C40H72O7 and a molecular weight of 665.01 g/mol. Its IUPAC name is 1-hexadecyl-6-hydroxy-2-(14-methylpentadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione.

Molecular Properties

Compound Name1-hexadecyl-6-hydroxy-2-(14-methylpentadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
PubChem CID140629697
Molecular FormulaC40H72O7
Molecular Weight665.01 g/mol
Exact Mass664.53
IUPAC Name1-hexadecyl-6-hydroxy-2-(14-methylpentadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
SMILESCCCCCCCCCCCCCCCCC12OC(=O)CC(O)(CC(=O)OC1CCCCCCCCCCCCCC(C)C)C(=O)O2
InChIInChI=1S/C40H72O7/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-31-40-35(45-36(41)32-39(44,38(43)47-40)33-37(42)46-40)30-27-24-21-18-15-13-14-17-20-23-26-29-34(2)3/h34-35,44H,4-33H2,1-3H3
InChIKeyMBAGZDHTIINRHP-UHFFFAOYSA-N
XLogP10.82
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.01
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 140629713
1-hexadecyl-6-hydroxy-2-nonyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 140629672
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
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one
CID 87146606
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
CID 87146053
(6Z)-3-hydroxy-2-(2-hydroxyethyl)-3-(6-methylheptyl)-2H-1,4-dioxocine-5,8-dione
CID 140684233
2-heptyl-3,4,7-trihydroxy-3,7-dimethyl-2,4-dihydrofuro[3,4-b]pyran-5-one
CID 162815841
(3S,4S)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one
CID 10598556
9-hydroxy-7,11-dioxo-2,5-dipentyl-1,6-dioxacycloundecane-9-carboxylic acid
CID 175101146
(2R,3S)-2-decyl-3-(4-methylpentyl)oxirane
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2-methylpentaoctacontane
CID 90745672

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-6-hydroxy-2-(14-methylpentadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione?
The IUPAC name of 1-hexadecyl-6-hydroxy-2-(14-methylpentadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione (CID 140629697) is 1-hexadecyl-6-hydroxy-2-(14-methylpentadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione.
What is the SMILES notation for 1-hexadecyl-6-hydroxy-2-(14-methylpentadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione?
The canonical SMILES for 1-hexadecyl-6-hydroxy-2-(14-methylpentadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione is CCCCCCCCCCCCCCCCC12OC(=O)CC(O)(CC(=O)OC1CCCCCCCCCCCCCC(C)C)C(=O)O2.
What is the InChIKey of 1-hexadecyl-6-hydroxy-2-(14-methylpentadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione?
The InChIKey is MBAGZDHTIINRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72O7/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-31-40-35(45-36(41)32-39(44,38(43)47-40)33-37(42)46-40)30-27-24-21-18-15-13-14-17-20-23-26-29-34(2)3/h34-35,44H,4-33H2,1-3H3.
What are the key properties of 1-hexadecyl-6-hydroxy-2-(14-methylpentadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione?
1-hexadecyl-6-hydroxy-2-(14-methylpentadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione has a molecular weight of 665.01 g/mol, XLogP of 10.82, 29 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-(14-methylpentadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione is sourced from PubChem (CID 140629697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).