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

C12H18O5 — CID 134830825

IUPAC[(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
SMILESC=CC[C@H]1C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C12H18O5/c1-4-5-10-6-11(16-9(3)14)12(17-10)7-15-8(2)13/h4,10-12H,1,5-7H2,2-3H3/t10-,11+,12+/m0/s1
InChIKeyLXFLWXHNTVWVCV-QJPTWQEYSA-N
MW242.27 g/mol
LogP1.21
Rot. Bonds5

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

[(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate (PubChem CID 134830825) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is [(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
PubChem CID134830825
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name[(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
SMILESC=CC[C@H]1C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C12H18O5/c1-4-5-10-6-11(16-9(3)14)12(17-10)7-15-8(2)13/h4,10-12H,1,5-7H2,2-3H3/t10-,11+,12+/m0/s1
InChIKeyLXFLWXHNTVWVCV-QJPTWQEYSA-N
XLogP1.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322
[(2R)-3,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 121297431
[(2R,3R,5R)-3-acetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 14214681
[(2S,3S,4R,6S)-4-acetyloxy-3-ethenyl-6-methoxyoxan-2-yl]methyl acetate
CID 146660242
[(2S,3R,4S,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 124546051
[(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903122
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903120
[(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 144683652
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-methoxy-4-prop-2-enyloxan-2-yl]methyl acetate
CID 10871649
[(3aS,5S,6R,7aS)-5-acetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate
CID 10825894
[(2R,3R,5R,6R)-3-acetyloxy-6-chloro-5-nitrosooxan-2-yl]methyl acetate
CID 88815539
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate (CID 134830825) is [(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate is C=CC[C@H]1C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate?
The InChIKey is LXFLWXHNTVWVCV-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-5-10-6-11(16-9(3)14)12(17-10)7-15-8(2)13/h4,10-12H,1,5-7H2,2-3H3/t10-,11+,12+/m0/s1.
What are the key properties of [(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate?
[(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate has a molecular weight of 242.27 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 134830825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).