[5-acetyloxy-3-(acetyloxymethylidene)-4-hydroxyhept-6-enyl] acetate

C14H20O7 — CID 90219034

IUPAC[5-acetyloxy-3-(acetyloxymethylidene)-4-hydroxyhept-6-enyl] acetate
SMILESC=CC(OC(C)=O)C(O)C(=COC(C)=O)CCOC(C)=O
InChIInChI=1S/C14H20O7/c1-5-13(21-11(4)17)14(18)12(8-20-10(3)16)6-7-19-9(2)15/h5,8,13-14,18H,1,6-7H2,2-4H3
InChIKeyQMVSNQDASIVTOJ-UHFFFAOYSA-N
MW300.31 g/mol
LogP0.87
Rot. Bonds8

About [5-acetyloxy-3-(acetyloxymethylidene)-4-hydroxyhept-6-enyl] acetate

[5-acetyloxy-3-(acetyloxymethylidene)-4-hydroxyhept-6-enyl] acetate (PubChem CID 90219034) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is [5-acetyloxy-3-(acetyloxymethylidene)-4-hydroxyhept-6-enyl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-3-(acetyloxymethylidene)-4-hydroxyhept-6-enyl] acetate
PubChem CID90219034
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name[5-acetyloxy-3-(acetyloxymethylidene)-4-hydroxyhept-6-enyl] acetate
SMILESC=CC(OC(C)=O)C(O)C(=COC(C)=O)CCOC(C)=O
InChIInChI=1S/C14H20O7/c1-5-13(21-11(4)17)14(18)12(8-20-10(3)16)6-7-19-9(2)15/h5,8,13-14,18H,1,6-7H2,2-4H3
InChIKeyQMVSNQDASIVTOJ-UHFFFAOYSA-N
XLogP0.87
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-3-(acetyloxymethylidene)-4-hydroxyhept-6-enyl] acetate?
The IUPAC name of [5-acetyloxy-3-(acetyloxymethylidene)-4-hydroxyhept-6-enyl] acetate (CID 90219034) is [5-acetyloxy-3-(acetyloxymethylidene)-4-hydroxyhept-6-enyl] acetate.
What is the SMILES notation for [5-acetyloxy-3-(acetyloxymethylidene)-4-hydroxyhept-6-enyl] acetate?
The canonical SMILES for [5-acetyloxy-3-(acetyloxymethylidene)-4-hydroxyhept-6-enyl] acetate is C=CC(OC(C)=O)C(O)C(=COC(C)=O)CCOC(C)=O.
What is the InChIKey of [5-acetyloxy-3-(acetyloxymethylidene)-4-hydroxyhept-6-enyl] acetate?
The InChIKey is QMVSNQDASIVTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O7/c1-5-13(21-11(4)17)14(18)12(8-20-10(3)16)6-7-19-9(2)15/h5,8,13-14,18H,1,6-7H2,2-4H3.
What are the key properties of [5-acetyloxy-3-(acetyloxymethylidene)-4-hydroxyhept-6-enyl] acetate?
[5-acetyloxy-3-(acetyloxymethylidene)-4-hydroxyhept-6-enyl] acetate has a molecular weight of 300.31 g/mol, XLogP of 0.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-3-(acetyloxymethylidene)-4-hydroxyhept-6-enyl] acetate is sourced from PubChem (CID 90219034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).