[(3R,4S,5S)-2-acetyloxy-5-ethyl-4-methoxy-5-prop-1-en-2-yloxolan-3-yl] acetate

C14H22O6 — CID 58166380

IUPAC[(3R,4S,5S)-2-acetyloxy-5-ethyl-4-methoxy-5-prop-1-en-2-yloxolan-3-yl] acetate
SMILESC=C(C)[C@]1(CC)OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC
InChIInChI=1S/C14H22O6/c1-7-14(8(2)3)12(17-6)11(18-9(4)15)13(20-14)19-10(5)16/h11-13H,2,7H2,1,3-6H3/t11-,12+,13?,14+/m1/s1
InChIKeyPSJWBLBVZHZLSS-UDRMKVCMSA-N
MW286.32 g/mol
LogP1.58
Rot. Bonds5

About [(3R,4S,5S)-2-acetyloxy-5-ethyl-4-methoxy-5-prop-1-en-2-yloxolan-3-yl] acetate

[(3R,4S,5S)-2-acetyloxy-5-ethyl-4-methoxy-5-prop-1-en-2-yloxolan-3-yl] acetate (PubChem CID 58166380) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is [(3R,4S,5S)-2-acetyloxy-5-ethyl-4-methoxy-5-prop-1-en-2-yloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S)-2-acetyloxy-5-ethyl-4-methoxy-5-prop-1-en-2-yloxolan-3-yl] acetate
PubChem CID58166380
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name[(3R,4S,5S)-2-acetyloxy-5-ethyl-4-methoxy-5-prop-1-en-2-yloxolan-3-yl] acetate
SMILESC=C(C)[C@]1(CC)OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC
InChIInChI=1S/C14H22O6/c1-7-14(8(2)3)12(17-6)11(18-9(4)15)13(20-14)19-10(5)16/h11-13H,2,7H2,1,3-6H3/t11-,12+,13?,14+/m1/s1
InChIKeyPSJWBLBVZHZLSS-UDRMKVCMSA-N
XLogP1.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-2-acetyloxy-5-ethyl-4-methoxy-5-prop-1-en-2-yloxolan-3-yl] acetate?
The IUPAC name of [(3R,4S,5S)-2-acetyloxy-5-ethyl-4-methoxy-5-prop-1-en-2-yloxolan-3-yl] acetate (CID 58166380) is [(3R,4S,5S)-2-acetyloxy-5-ethyl-4-methoxy-5-prop-1-en-2-yloxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5S)-2-acetyloxy-5-ethyl-4-methoxy-5-prop-1-en-2-yloxolan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5S)-2-acetyloxy-5-ethyl-4-methoxy-5-prop-1-en-2-yloxolan-3-yl] acetate is C=C(C)[C@]1(CC)OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC.
What is the InChIKey of [(3R,4S,5S)-2-acetyloxy-5-ethyl-4-methoxy-5-prop-1-en-2-yloxolan-3-yl] acetate?
The InChIKey is PSJWBLBVZHZLSS-UDRMKVCMSA-N. The full InChI is InChI=1S/C14H22O6/c1-7-14(8(2)3)12(17-6)11(18-9(4)15)13(20-14)19-10(5)16/h11-13H,2,7H2,1,3-6H3/t11-,12+,13?,14+/m1/s1.
What are the key properties of [(3R,4S,5S)-2-acetyloxy-5-ethyl-4-methoxy-5-prop-1-en-2-yloxolan-3-yl] acetate?
[(3R,4S,5S)-2-acetyloxy-5-ethyl-4-methoxy-5-prop-1-en-2-yloxolan-3-yl] acetate has a molecular weight of 286.32 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-2-acetyloxy-5-ethyl-4-methoxy-5-prop-1-en-2-yloxolan-3-yl] acetate is sourced from PubChem (CID 58166380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).