ethane;[(2R,3R)-3-hydroxyoxolan-2-yl]methyl acetate;propane-2,2-diol

C12H26O6 — CID 143998117

IUPACethane;[(2R,3R)-3-hydroxyoxolan-2-yl]methyl acetate;propane-2,2-diol
SMILESCC.CC(=O)OC[C@H]1OCC[C@H]1O.CC(C)(O)O
InChIInChI=1S/C7H12O4.C3H8O2.C2H6/c1-5(8)11-4-7-6(9)2-3-10-7;1-3(2,4)5;1-2/h6-7,9H,2-4H2,1H3;4-5H,1-2H3;1-2H3/t6-,7-;;/m1../s1
InChIKeyKLPMEZSGNFHARV-GPJOBVNKSA-N
MW266.33 g/mol
LogP0.43
Rot. Bonds2

About ethane;[(2R,3R)-3-hydroxyoxolan-2-yl]methyl acetate;propane-2,2-diol

ethane;[(2R,3R)-3-hydroxyoxolan-2-yl]methyl acetate;propane-2,2-diol (PubChem CID 143998117) has the molecular formula C12H26O6 and a molecular weight of 266.33 g/mol. Its IUPAC name is ethane;[(2R,3R)-3-hydroxyoxolan-2-yl]methyl acetate;propane-2,2-diol.

Molecular Properties

Compound Nameethane;[(2R,3R)-3-hydroxyoxolan-2-yl]methyl acetate;propane-2,2-diol
PubChem CID143998117
Molecular FormulaC12H26O6
Molecular Weight266.33 g/mol
Exact Mass266.17
IUPAC Nameethane;[(2R,3R)-3-hydroxyoxolan-2-yl]methyl acetate;propane-2,2-diol
SMILESCC.CC(=O)OC[C@H]1OCC[C@H]1O.CC(C)(O)O
InChIInChI=1S/C7H12O4.C3H8O2.C2H6/c1-5(8)11-4-7-6(9)2-3-10-7;1-3(2,4)5;1-2/h6-7,9H,2-4H2,1H3;4-5H,1-2H3;1-2H3/t6-,7-;;/m1../s1
InChIKeyKLPMEZSGNFHARV-GPJOBVNKSA-N
XLogP0.43
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4-acetyloxy-3-hydroxyoxan-2-yl)methyl acetate
CID 78001217
[(4S)-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 168951492
[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 21336535
[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 130353302
[(4R,5R)-5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157593
[5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157591
[(2R,3R,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 70946424
[(3S,5S,6S)-3,4,5-triacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 122548443
[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 7430079
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4R,5R)-5-(acetyloxymethyl)-3,4-dimethoxyoxolan-2-yl]methyl acetate
CID 67276829
[(2R,3S,4R)-3,5-diacetyloxy-4-hydroxyoxolan-2-yl]methyl acetate
CID 141190412

Frequently Asked Questions

What is the IUPAC name of ethane;[(2R,3R)-3-hydroxyoxolan-2-yl]methyl acetate;propane-2,2-diol?
The IUPAC name of ethane;[(2R,3R)-3-hydroxyoxolan-2-yl]methyl acetate;propane-2,2-diol (CID 143998117) is ethane;[(2R,3R)-3-hydroxyoxolan-2-yl]methyl acetate;propane-2,2-diol.
What is the SMILES notation for ethane;[(2R,3R)-3-hydroxyoxolan-2-yl]methyl acetate;propane-2,2-diol?
The canonical SMILES for ethane;[(2R,3R)-3-hydroxyoxolan-2-yl]methyl acetate;propane-2,2-diol is CC.CC(=O)OC[C@H]1OCC[C@H]1O.CC(C)(O)O.
What is the InChIKey of ethane;[(2R,3R)-3-hydroxyoxolan-2-yl]methyl acetate;propane-2,2-diol?
The InChIKey is KLPMEZSGNFHARV-GPJOBVNKSA-N. The full InChI is InChI=1S/C7H12O4.C3H8O2.C2H6/c1-5(8)11-4-7-6(9)2-3-10-7;1-3(2,4)5;1-2/h6-7,9H,2-4H2,1H3;4-5H,1-2H3;1-2H3/t6-,7-;;/m1../s1.
What are the key properties of ethane;[(2R,3R)-3-hydroxyoxolan-2-yl]methyl acetate;propane-2,2-diol?
ethane;[(2R,3R)-3-hydroxyoxolan-2-yl]methyl acetate;propane-2,2-diol has a molecular weight of 266.33 g/mol, XLogP of 0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(2R,3R)-3-hydroxyoxolan-2-yl]methyl acetate;propane-2,2-diol is sourced from PubChem (CID 143998117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).