[(2R,5S)-3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate

C14H20O7 — CID 134830803

IUPAC[(2R,5S)-3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
SMILESC=CC[C@@H]1O[C@H](COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H20O7/c1-5-6-11-13(19-9(3)16)14(20-10(4)17)12(21-11)7-18-8(2)15/h5,11-14H,1,6-7H2,2-4H3/t11-,12+,13?,14?/m0/s1
InChIKeyUVIHTBFXQVYMAR-MRFVTOPCSA-N
MW300.31 g/mol
LogP0.76
Rot. Bonds6

About [(2R,5S)-3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate

[(2R,5S)-3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate (PubChem CID 134830803) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is [(2R,5S)-3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,5S)-3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
PubChem CID134830803
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name[(2R,5S)-3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
SMILESC=CC[C@@H]1O[C@H](COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H20O7/c1-5-6-11-13(19-9(3)16)14(20-10(4)17)12(21-11)7-18-8(2)15/h5,11-14H,1,6-7H2,2-4H3/t11-,12+,13?,14?/m0/s1
InChIKeyUVIHTBFXQVYMAR-MRFVTOPCSA-N
XLogP0.76
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,5S)-3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate (CID 134830803) is [(2R,5S)-3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,5S)-3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,5S)-3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate is C=CC[C@@H]1O[C@H](COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(2R,5S)-3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate?
The InChIKey is UVIHTBFXQVYMAR-MRFVTOPCSA-N. The full InChI is InChI=1S/C14H20O7/c1-5-6-11-13(19-9(3)16)14(20-10(4)17)12(21-11)7-18-8(2)15/h5,11-14H,1,6-7H2,2-4H3/t11-,12+,13?,14?/m0/s1.
What are the key properties of [(2R,5S)-3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate?
[(2R,5S)-3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate has a molecular weight of 300.31 g/mol, XLogP of 0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 134830803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).