(3,4,5-triacetyloxy-6-buta-2,3-dienoxyoxan-2-yl)methyl acetate

C18H24O10 — CID 134841413

IUPAC(3,4,5-triacetyloxy-6-buta-2,3-dienoxyoxan-2-yl)methyl acetate
SMILESC=C=CCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H24O10/c1-6-7-8-23-18-17(27-13(5)22)16(26-12(4)21)15(25-11(3)20)14(28-18)9-24-10(2)19/h7,14-18H,1,8-9H2,2-5H3
InChIKeyLWLGHQZYFJBBSW-UHFFFAOYSA-N
MW400.38 g/mol
LogP0.43
Rot. Bonds8

About (3,4,5-triacetyloxy-6-buta-2,3-dienoxyoxan-2-yl)methyl acetate

(3,4,5-triacetyloxy-6-buta-2,3-dienoxyoxan-2-yl)methyl acetate (PubChem CID 134841413) has the molecular formula C18H24O10 and a molecular weight of 400.38 g/mol. Its IUPAC name is (3,4,5-triacetyloxy-6-buta-2,3-dienoxyoxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4,5-triacetyloxy-6-buta-2,3-dienoxyoxan-2-yl)methyl acetate
PubChem CID134841413
Molecular FormulaC18H24O10
Molecular Weight400.38 g/mol
Exact Mass400.14
IUPAC Name(3,4,5-triacetyloxy-6-buta-2,3-dienoxyoxan-2-yl)methyl acetate
SMILESC=C=CCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H24O10/c1-6-7-8-23-18-17(27-13(5)22)16(26-12(4)21)15(25-11(3)20)14(28-18)9-24-10(2)19/h7,14-18H,1,8-9H2,2-5H3
InChIKeyLWLGHQZYFJBBSW-UHFFFAOYSA-N
XLogP0.43
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 (3,4,5-triacetyloxy-6-buta-2,3-dienoxyoxan-2-yl)methyl acetate?
The IUPAC name of (3,4,5-triacetyloxy-6-buta-2,3-dienoxyoxan-2-yl)methyl acetate (CID 134841413) is (3,4,5-triacetyloxy-6-buta-2,3-dienoxyoxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4,5-triacetyloxy-6-buta-2,3-dienoxyoxan-2-yl)methyl acetate?
The canonical SMILES for (3,4,5-triacetyloxy-6-buta-2,3-dienoxyoxan-2-yl)methyl acetate is C=C=CCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4,5-triacetyloxy-6-buta-2,3-dienoxyoxan-2-yl)methyl acetate?
The InChIKey is LWLGHQZYFJBBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O10/c1-6-7-8-23-18-17(27-13(5)22)16(26-12(4)21)15(25-11(3)20)14(28-18)9-24-10(2)19/h7,14-18H,1,8-9H2,2-5H3.
What are the key properties of (3,4,5-triacetyloxy-6-buta-2,3-dienoxyoxan-2-yl)methyl acetate?
(3,4,5-triacetyloxy-6-buta-2,3-dienoxyoxan-2-yl)methyl acetate has a molecular weight of 400.38 g/mol, XLogP of 0.43, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-triacetyloxy-6-buta-2,3-dienoxyoxan-2-yl)methyl acetate is sourced from PubChem (CID 134841413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).