(3,5-diacetyloxy-4,6-dimethyloxan-2-yl)methyl acetate

C14H22O7 — CID 90360008

IUPAC(3,5-diacetyloxy-4,6-dimethyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(C)C(OC(C)=O)C(C)C1OC(C)=O
InChIInChI=1S/C14H22O7/c1-7-13(20-10(4)16)8(2)19-12(6-18-9(3)15)14(7)21-11(5)17/h7-8,12-14H,6H2,1-5H3
InChIKeyTWHYCCFQBRTMFA-UHFFFAOYSA-N
MW302.32 g/mol
LogP0.84
Rot. Bonds4

About (3,5-diacetyloxy-4,6-dimethyloxan-2-yl)methyl acetate

(3,5-diacetyloxy-4,6-dimethyloxan-2-yl)methyl acetate (PubChem CID 90360008) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is (3,5-diacetyloxy-4,6-dimethyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,5-diacetyloxy-4,6-dimethyloxan-2-yl)methyl acetate
PubChem CID90360008
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name(3,5-diacetyloxy-4,6-dimethyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(C)C(OC(C)=O)C(C)C1OC(C)=O
InChIInChI=1S/C14H22O7/c1-7-13(20-10(4)16)8(2)19-12(6-18-9(3)15)14(7)21-11(5)17/h7-8,12-14H,6H2,1-5H3
InChIKeyTWHYCCFQBRTMFA-UHFFFAOYSA-N
XLogP0.84
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-diacetyloxy-4,6-dimethyloxan-2-yl)methyl acetate?
The IUPAC name of (3,5-diacetyloxy-4,6-dimethyloxan-2-yl)methyl acetate (CID 90360008) is (3,5-diacetyloxy-4,6-dimethyloxan-2-yl)methyl acetate.
What is the SMILES notation for (3,5-diacetyloxy-4,6-dimethyloxan-2-yl)methyl acetate?
The canonical SMILES for (3,5-diacetyloxy-4,6-dimethyloxan-2-yl)methyl acetate is CC(=O)OCC1OC(C)C(OC(C)=O)C(C)C1OC(C)=O.
What is the InChIKey of (3,5-diacetyloxy-4,6-dimethyloxan-2-yl)methyl acetate?
The InChIKey is TWHYCCFQBRTMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O7/c1-7-13(20-10(4)16)8(2)19-12(6-18-9(3)15)14(7)21-11(5)17/h7-8,12-14H,6H2,1-5H3.
What are the key properties of (3,5-diacetyloxy-4,6-dimethyloxan-2-yl)methyl acetate?
(3,5-diacetyloxy-4,6-dimethyloxan-2-yl)methyl acetate has a molecular weight of 302.32 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diacetyloxy-4,6-dimethyloxan-2-yl)methyl acetate is sourced from PubChem (CID 90360008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).