[6-[6-acetyloxy-2-(6-methylheptyl)oxan-2-yl]oxy-6-(6-methylheptyl)oxan-2-yl] acetate

C30H54O7 — CID 139830763

IUPAC[6-[6-acetyloxy-2-(6-methylheptyl)oxan-2-yl]oxy-6-(6-methylheptyl)oxan-2-yl] acetate
SMILESCC(=O)OC1CCCC(CCCCCC(C)C)(OC2(CCCCCC(C)C)CCCC(OC(C)=O)O2)O1
InChIInChI=1S/C30H54O7/c1-23(2)15-9-7-11-19-29(21-13-17-27(35-29)33-25(5)31)37-30(20-12-8-10-16-24(3)4)22-14-18-28(36-30)34-26(6)32/h23-24,27-28H,7-22H2,1-6H3
InChIKeyZEIGWUOLOHXMNN-UHFFFAOYSA-N
MW526.76 g/mol
LogP7.79
Rot. Bonds16

About [6-[6-acetyloxy-2-(6-methylheptyl)oxan-2-yl]oxy-6-(6-methylheptyl)oxan-2-yl] acetate

[6-[6-acetyloxy-2-(6-methylheptyl)oxan-2-yl]oxy-6-(6-methylheptyl)oxan-2-yl] acetate (PubChem CID 139830763) has the molecular formula C30H54O7 and a molecular weight of 526.76 g/mol. Its IUPAC name is [6-[6-acetyloxy-2-(6-methylheptyl)oxan-2-yl]oxy-6-(6-methylheptyl)oxan-2-yl] acetate.

Molecular Properties

Compound Name[6-[6-acetyloxy-2-(6-methylheptyl)oxan-2-yl]oxy-6-(6-methylheptyl)oxan-2-yl] acetate
PubChem CID139830763
Molecular FormulaC30H54O7
Molecular Weight526.76 g/mol
Exact Mass526.39
IUPAC Name[6-[6-acetyloxy-2-(6-methylheptyl)oxan-2-yl]oxy-6-(6-methylheptyl)oxan-2-yl] acetate
SMILESCC(=O)OC1CCCC(CCCCCC(C)C)(OC2(CCCCCC(C)C)CCCC(OC(C)=O)O2)O1
InChIInChI=1S/C30H54O7/c1-23(2)15-9-7-11-19-29(21-13-17-27(35-29)33-25(5)31)37-30(20-12-8-10-16-24(3)4)22-14-18-28(36-30)34-26(6)32/h23-24,27-28H,7-22H2,1-6H3
InChIKeyZEIGWUOLOHXMNN-UHFFFAOYSA-N
XLogP7.79
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.76
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[6-acetyloxy-2-(6-methylheptyl)oxan-2-yl]oxy-6-(6-methylheptyl)oxan-2-yl] acetate?
The IUPAC name of [6-[6-acetyloxy-2-(6-methylheptyl)oxan-2-yl]oxy-6-(6-methylheptyl)oxan-2-yl] acetate (CID 139830763) is [6-[6-acetyloxy-2-(6-methylheptyl)oxan-2-yl]oxy-6-(6-methylheptyl)oxan-2-yl] acetate.
What is the SMILES notation for [6-[6-acetyloxy-2-(6-methylheptyl)oxan-2-yl]oxy-6-(6-methylheptyl)oxan-2-yl] acetate?
The canonical SMILES for [6-[6-acetyloxy-2-(6-methylheptyl)oxan-2-yl]oxy-6-(6-methylheptyl)oxan-2-yl] acetate is CC(=O)OC1CCCC(CCCCCC(C)C)(OC2(CCCCCC(C)C)CCCC(OC(C)=O)O2)O1.
What is the InChIKey of [6-[6-acetyloxy-2-(6-methylheptyl)oxan-2-yl]oxy-6-(6-methylheptyl)oxan-2-yl] acetate?
The InChIKey is ZEIGWUOLOHXMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O7/c1-23(2)15-9-7-11-19-29(21-13-17-27(35-29)33-25(5)31)37-30(20-12-8-10-16-24(3)4)22-14-18-28(36-30)34-26(6)32/h23-24,27-28H,7-22H2,1-6H3.
What are the key properties of [6-[6-acetyloxy-2-(6-methylheptyl)oxan-2-yl]oxy-6-(6-methylheptyl)oxan-2-yl] acetate?
[6-[6-acetyloxy-2-(6-methylheptyl)oxan-2-yl]oxy-6-(6-methylheptyl)oxan-2-yl] acetate has a molecular weight of 526.76 g/mol, XLogP of 7.79, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-acetyloxy-2-(6-methylheptyl)oxan-2-yl]oxy-6-(6-methylheptyl)oxan-2-yl] acetate is sourced from PubChem (CID 139830763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).