[(3R,4R,6R)-3-acetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-2-yl]methyl acetate;2-[2-(2-chloroethoxy)ethoxy]ethanol;[(3R,4R)-3,6-diacetyloxy-4,5-dimethyloxan-2-yl]methyl acetate

C38H66Cl2O18 — CID 123972047

IUPAC[(3R,4R,6R)-3-acetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-2-yl]methyl acetate;2-[2-(2-chloroethoxy)ethoxy]ethanol;[(3R,4R)-3,6-diacetyloxy-4,5-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(C)[C@@H](C)[C@H]1OC(C)=O.CC(=O)OCC1O[C@@H](OCCOCCOCCCl)C(C)[C@@H](C)[C@H]1OC(C)=O.OCCOCCOCCCl
InChIInChI=1S/C18H31ClO8.C14H22O7.C6H13ClO3/c1-12-13(2)18(24-10-9-23-8-7-22-6-5-19)27-16(11-25-14(3)20)17(12)26-15(4)21;1-7-8(2)14(20-11(5)17)21-12(6-18-9(3)15)13(7)19-10(4)16;7-1-3-9-5-6-10-4-2-8/h12-13,16-18H,5-11H2,1-4H3;7-8,12-14H,6H2,1-5H3;8H,1-6H2/t12-,13?,16?,17-,18-;7-,8?,12?,13-,14?;/m11./s1
InChIKeyQYGBYXAUEIEOER-XEGPHEHJSA-N
MW881.83 g/mol
LogP3.06
Rot. Bonds23

About [(3R,4R,6R)-3-acetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-2-yl]methyl acetate;2-[2-(2-chloroethoxy)ethoxy]ethanol;[(3R,4R)-3,6-diacetyloxy-4,5-dimethyloxan-2-yl]methyl acetate

[(3R,4R,6R)-3-acetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-2-yl]methyl acetate;2-[2-(2-chloroethoxy)ethoxy]ethanol;[(3R,4R)-3,6-diacetyloxy-4,5-dimethyloxan-2-yl]methyl acetate (PubChem CID 123972047) has the molecular formula C38H66Cl2O18 and a molecular weight of 881.83 g/mol. Its IUPAC name is [(3R,4R,6R)-3-acetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-2-yl]methyl acetate;2-[2-(2-chloroethoxy)ethoxy]ethanol;[(3R,4R)-3,6-diacetyloxy-4,5-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R,6R)-3-acetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-2-yl]methyl acetate;2-[2-(2-chloroethoxy)ethoxy]ethanol;[(3R,4R)-3,6-diacetyloxy-4,5-dimethyloxan-2-yl]methyl acetate
PubChem CID123972047
Molecular FormulaC38H66Cl2O18
Molecular Weight881.83 g/mol
Exact Mass880.36
IUPAC Name[(3R,4R,6R)-3-acetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-2-yl]methyl acetate;2-[2-(2-chloroethoxy)ethoxy]ethanol;[(3R,4R)-3,6-diacetyloxy-4,5-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(C)[C@@H](C)[C@H]1OC(C)=O.CC(=O)OCC1O[C@@H](OCCOCCOCCCl)C(C)[C@@H](C)[C@H]1OC(C)=O.OCCOCCOCCCl
InChIInChI=1S/C18H31ClO8.C14H22O7.C6H13ClO3/c1-12-13(2)18(24-10-9-23-8-7-22-6-5-19)27-16(11-25-14(3)20)17(12)26-15(4)21;1-7-8(2)14(20-11(5)17)21-12(6-18-9(3)15)13(7)19-10(4)16;7-1-3-9-5-6-10-4-2-8/h12-13,16-18H,5-11H2,1-4H3;7-8,12-14H,6H2,1-5H3;8H,1-6H2/t12-,13?,16?,17-,18-;7-,8?,12?,13-,14?;/m11./s1
InChIKeyQYGBYXAUEIEOER-XEGPHEHJSA-N
XLogP3.06
TPSA216.34 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.83
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(3R,4R,6R)-3-acetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-2-yl]methyl acetate;2-[2-(2-chloroethoxy)ethoxy]ethanol;[(3R,4R)-3,6-diacetyloxy-4,5-dimethyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxyoxan-2-yl]methyl acetate
CID 91364859
[5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 3383893
[(2R,3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 124771406
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2-chloroethoxy)oxolan-2-yl]methyl acetate
CID 101089484
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 118953030
10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid
CID 158748790
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 138563532
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070
[5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 129122125
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(3R,5R)-4,5-diacetyloxy-6-(2-hydroxyethoxy)-3-[(2R,3R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 70912081
[(3R,6S)-3,6-diacetyloxy-5-methoxy-4-methyloxan-2-yl]methyl acetate
CID 155462846

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-3-acetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-2-yl]methyl acetate;2-[2-(2-chloroethoxy)ethoxy]ethanol;[(3R,4R)-3,6-diacetyloxy-4,5-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4R,6R)-3-acetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-2-yl]methyl acetate;2-[2-(2-chloroethoxy)ethoxy]ethanol;[(3R,4R)-3,6-diacetyloxy-4,5-dimethyloxan-2-yl]methyl acetate (CID 123972047) is [(3R,4R,6R)-3-acetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-2-yl]methyl acetate;2-[2-(2-chloroethoxy)ethoxy]ethanol;[(3R,4R)-3,6-diacetyloxy-4,5-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4R,6R)-3-acetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-2-yl]methyl acetate;2-[2-(2-chloroethoxy)ethoxy]ethanol;[(3R,4R)-3,6-diacetyloxy-4,5-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4R,6R)-3-acetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-2-yl]methyl acetate;2-[2-(2-chloroethoxy)ethoxy]ethanol;[(3R,4R)-3,6-diacetyloxy-4,5-dimethyloxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(C)[C@@H](C)[C@H]1OC(C)=O.CC(=O)OCC1O[C@@H](OCCOCCOCCCl)C(C)[C@@H](C)[C@H]1OC(C)=O.OCCOCCOCCCl.
What is the InChIKey of [(3R,4R,6R)-3-acetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-2-yl]methyl acetate;2-[2-(2-chloroethoxy)ethoxy]ethanol;[(3R,4R)-3,6-diacetyloxy-4,5-dimethyloxan-2-yl]methyl acetate?
The InChIKey is QYGBYXAUEIEOER-XEGPHEHJSA-N. The full InChI is InChI=1S/C18H31ClO8.C14H22O7.C6H13ClO3/c1-12-13(2)18(24-10-9-23-8-7-22-6-5-19)27-16(11-25-14(3)20)17(12)26-15(4)21;1-7-8(2)14(20-11(5)17)21-12(6-18-9(3)15)13(7)19-10(4)16;7-1-3-9-5-6-10-4-2-8/h12-13,16-18H,5-11H2,1-4H3;7-8,12-14H,6H2,1-5H3;8H,1-6H2/t12-,13?,16?,17-,18-;7-,8?,12?,13-,14?;/m11./s1.
What are the key properties of [(3R,4R,6R)-3-acetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-2-yl]methyl acetate;2-[2-(2-chloroethoxy)ethoxy]ethanol;[(3R,4R)-3,6-diacetyloxy-4,5-dimethyloxan-2-yl]methyl acetate?
[(3R,4R,6R)-3-acetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-2-yl]methyl acetate;2-[2-(2-chloroethoxy)ethoxy]ethanol;[(3R,4R)-3,6-diacetyloxy-4,5-dimethyloxan-2-yl]methyl acetate has a molecular weight of 881.83 g/mol, XLogP of 3.06, 23 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6R)-3-acetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-2-yl]methyl acetate;2-[2-(2-chloroethoxy)ethoxy]ethanol;[(3R,4R)-3,6-diacetyloxy-4,5-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 123972047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).