[4,5-diacetyloxy-6-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]oxan-3-yl] acetate

C25H34O17 — CID 162901733

IUPAC[4,5-diacetyloxy-6-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]oxan-3-yl] acetate
SMILESCC(=O)OC1COC(OCC2OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C25H34O17/c1-10(26)35-17-8-33-24(22(39-14(5)30)20(17)37-12(3)28)34-9-18-19(36-11(2)27)21(38-13(4)29)23(40-15(6)31)25(42-18)41-16(7)32/h17-25H,8-9H2,1-7H3
InChIKeyWRTUKZXRBLWQSG-UHFFFAOYSA-N
MW606.53 g/mol
LogP-0.76
Rot. Bonds10

About [4,5-diacetyloxy-6-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]oxan-3-yl] acetate

[4,5-diacetyloxy-6-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]oxan-3-yl] acetate (PubChem CID 162901733) has the molecular formula C25H34O17 and a molecular weight of 606.53 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]oxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]oxan-3-yl] acetate
PubChem CID162901733
Molecular FormulaC25H34O17
Molecular Weight606.53 g/mol
Exact Mass606.18
IUPAC Name[4,5-diacetyloxy-6-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]oxan-3-yl] acetate
SMILESCC(=O)OC1COC(OCC2OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C25H34O17/c1-10(26)35-17-8-33-24(22(39-14(5)30)20(17)37-12(3)28)34-9-18-19(36-11(2)27)21(38-13(4)29)23(40-15(6)31)25(42-18)41-16(7)32/h17-25H,8-9H2,1-7H3
InChIKeyWRTUKZXRBLWQSG-UHFFFAOYSA-N
XLogP-0.76
TPSA211.79 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.53
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [4,5-diacetyloxy-6-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]oxan-3-yl] acetate with MolForge

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Related Compounds

Sucrose Octaacetate
CID 31340
Sucrose Acetate Isobutyrate
CID 31339
beta-D-Glucose pentaacetate
CID 2724702
Methylcellulose (4000 cps)
CID 51063134
alpha-D-glucose pentaacetate
CID 2723636
alpha-D-Glucopyranoside, methyl, tetraacetate
CID 95144
beta-D-Galactose pentaacetate
CID 94752
Cellulose, propanoate
CID 11506004
Saccharose octaacetate
CID 219904
beta-D-Glucopyranose, 4-O-(2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranosyl)-, tetraacetate
CID 140906
beta-D-Glucopyranose, 4-O-(2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranosyl)-, 1,2,3,6-tetraacetate
CID 6710817
Alpha-D-cellobiose octaacetate
CID 111065

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]oxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-6-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]oxan-3-yl] acetate (CID 162901733) is [4,5-diacetyloxy-6-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]oxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-6-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]oxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-6-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]oxan-3-yl] acetate is CC(=O)OC1COC(OCC2OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-6-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]oxan-3-yl] acetate?
The InChIKey is WRTUKZXRBLWQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O17/c1-10(26)35-17-8-33-24(22(39-14(5)30)20(17)37-12(3)28)34-9-18-19(36-11(2)27)21(38-13(4)29)23(40-15(6)31)25(42-18)41-16(7)32/h17-25H,8-9H2,1-7H3.
What are the key properties of [4,5-diacetyloxy-6-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]oxan-3-yl] acetate?
[4,5-diacetyloxy-6-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]oxan-3-yl] acetate has a molecular weight of 606.53 g/mol, XLogP of -0.76, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-6-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]oxan-3-yl] acetate is sourced from PubChem (CID 162901733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).