[(4S)-5-acetyloxy-6-methylidene-4-propan-2-yloxyoxan-3-yl] acetate

C13H20O6 — CID 90352693

IUPAC[(4S)-5-acetyloxy-6-methylidene-4-propan-2-yloxyoxan-3-yl] acetate
SMILESC=C1OCC(OC(C)=O)[C@H](OC(C)C)C1OC(C)=O
InChIInChI=1S/C13H20O6/c1-7(2)17-13-11(18-9(4)14)6-16-8(3)12(13)19-10(5)15/h7,11-13H,3,6H2,1-2,4-5H3/t11?,12?,13-/m0/s1
InChIKeyTXMPGDZSDSSLGM-BPCQOVAHSA-N
MW272.30 g/mol
LogP1.19
Rot. Bonds4

About [(4S)-5-acetyloxy-6-methylidene-4-propan-2-yloxyoxan-3-yl] acetate

[(4S)-5-acetyloxy-6-methylidene-4-propan-2-yloxyoxan-3-yl] acetate (PubChem CID 90352693) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is [(4S)-5-acetyloxy-6-methylidene-4-propan-2-yloxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(4S)-5-acetyloxy-6-methylidene-4-propan-2-yloxyoxan-3-yl] acetate
PubChem CID90352693
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name[(4S)-5-acetyloxy-6-methylidene-4-propan-2-yloxyoxan-3-yl] acetate
SMILESC=C1OCC(OC(C)=O)[C@H](OC(C)C)C1OC(C)=O
InChIInChI=1S/C13H20O6/c1-7(2)17-13-11(18-9(4)14)6-16-8(3)12(13)19-10(5)15/h7,11-13H,3,6H2,1-2,4-5H3/t11?,12?,13-/m0/s1
InChIKeyTXMPGDZSDSSLGM-BPCQOVAHSA-N
XLogP1.19
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(4S)-5-acetyloxy-6-methylidene-4-propan-2-yloxyoxan-3-yl] acetate?
The IUPAC name of [(4S)-5-acetyloxy-6-methylidene-4-propan-2-yloxyoxan-3-yl] acetate (CID 90352693) is [(4S)-5-acetyloxy-6-methylidene-4-propan-2-yloxyoxan-3-yl] acetate.
What is the SMILES notation for [(4S)-5-acetyloxy-6-methylidene-4-propan-2-yloxyoxan-3-yl] acetate?
The canonical SMILES for [(4S)-5-acetyloxy-6-methylidene-4-propan-2-yloxyoxan-3-yl] acetate is C=C1OCC(OC(C)=O)[C@H](OC(C)C)C1OC(C)=O.
What is the InChIKey of [(4S)-5-acetyloxy-6-methylidene-4-propan-2-yloxyoxan-3-yl] acetate?
The InChIKey is TXMPGDZSDSSLGM-BPCQOVAHSA-N. The full InChI is InChI=1S/C13H20O6/c1-7(2)17-13-11(18-9(4)14)6-16-8(3)12(13)19-10(5)15/h7,11-13H,3,6H2,1-2,4-5H3/t11?,12?,13-/m0/s1.
What are the key properties of [(4S)-5-acetyloxy-6-methylidene-4-propan-2-yloxyoxan-3-yl] acetate?
[(4S)-5-acetyloxy-6-methylidene-4-propan-2-yloxyoxan-3-yl] acetate has a molecular weight of 272.30 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-acetyloxy-6-methylidene-4-propan-2-yloxyoxan-3-yl] acetate is sourced from PubChem (CID 90352693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).