[(2R,3S,4S)-4-acetyloxy-3-hydroxy-3-methyl-5-oxooxolan-2-yl]methyl acetate

C10H14O7 — CID 139069127

IUPAC[(2R,3S,4S)-4-acetyloxy-3-hydroxy-3-methyl-5-oxooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(=O)[C@@H](OC(C)=O)[C@@]1(C)O
InChIInChI=1S/C10H14O7/c1-5(11)15-4-7-10(3,14)8(9(13)17-7)16-6(2)12/h7-8,14H,4H2,1-3H3/t7-,8-,10+/m1/s1
InChIKeyPSSLFMGVOJPTIV-MRTMQBJTSA-N
MW246.21 g/mol
LogP-0.84
Rot. Bonds3

About [(2R,3S,4S)-4-acetyloxy-3-hydroxy-3-methyl-5-oxooxolan-2-yl]methyl acetate

[(2R,3S,4S)-4-acetyloxy-3-hydroxy-3-methyl-5-oxooxolan-2-yl]methyl acetate (PubChem CID 139069127) has the molecular formula C10H14O7 and a molecular weight of 246.21 g/mol. Its IUPAC name is [(2R,3S,4S)-4-acetyloxy-3-hydroxy-3-methyl-5-oxooxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S)-4-acetyloxy-3-hydroxy-3-methyl-5-oxooxolan-2-yl]methyl acetate
PubChem CID139069127
Molecular FormulaC10H14O7
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Name[(2R,3S,4S)-4-acetyloxy-3-hydroxy-3-methyl-5-oxooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(=O)[C@@H](OC(C)=O)[C@@]1(C)O
InChIInChI=1S/C10H14O7/c1-5(11)15-4-7-10(3,14)8(9(13)17-7)16-6(2)12/h7-8,14H,4H2,1-3H3/t7-,8-,10+/m1/s1
InChIKeyPSSLFMGVOJPTIV-MRTMQBJTSA-N
XLogP-0.84
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 10609479
[(3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102508097
[(2R,5R)-5-acetyloxy-6-oxooxan-2-yl]methyl acetate
CID 102286991
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxan-2-yl]methyl acetate
CID 11290867
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl acetate
CID 14238819
[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 131705481
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
(2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl)methyl acetate
CID 75148574
[(2R,3S,4R)-3-acetyloxy-4,5-dihydroxy-5-methoxyoxolan-2-yl]methyl acetate
CID 87068434
[(2R,3R,4R,5S)-4,5-diacetyloxy-3-methoxy-3-methyloxolan-2-yl]methyl acetate
CID 70667370
[(2R,3S,4R,5R,6S)-4,5,6-triacetyloxy-3-acetylperoxy-3-hydroxyoxan-2-yl]methyl acetate
CID 132917873
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-acetyloxy-3-hydroxy-3-methyl-5-oxooxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S)-4-acetyloxy-3-hydroxy-3-methyl-5-oxooxolan-2-yl]methyl acetate (CID 139069127) is [(2R,3S,4S)-4-acetyloxy-3-hydroxy-3-methyl-5-oxooxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S)-4-acetyloxy-3-hydroxy-3-methyl-5-oxooxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S)-4-acetyloxy-3-hydroxy-3-methyl-5-oxooxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(=O)[C@@H](OC(C)=O)[C@@]1(C)O.
What is the InChIKey of [(2R,3S,4S)-4-acetyloxy-3-hydroxy-3-methyl-5-oxooxolan-2-yl]methyl acetate?
The InChIKey is PSSLFMGVOJPTIV-MRTMQBJTSA-N. The full InChI is InChI=1S/C10H14O7/c1-5(11)15-4-7-10(3,14)8(9(13)17-7)16-6(2)12/h7-8,14H,4H2,1-3H3/t7-,8-,10+/m1/s1.
What are the key properties of [(2R,3S,4S)-4-acetyloxy-3-hydroxy-3-methyl-5-oxooxolan-2-yl]methyl acetate?
[(2R,3S,4S)-4-acetyloxy-3-hydroxy-3-methyl-5-oxooxolan-2-yl]methyl acetate has a molecular weight of 246.21 g/mol, XLogP of -0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4-acetyloxy-3-hydroxy-3-methyl-5-oxooxolan-2-yl]methyl acetate is sourced from PubChem (CID 139069127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).