[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate

C18H28O9 — CID 147386079

IUPAC[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H28O9/c1-9(19)23-8-13-14(24-10(2)20)15(25-11(3)21)16(26-12(4)22)17(27-13)18(5,6)7/h13-17H,8H2,1-7H3/t13-,14+,15+,16-,17-/m1/s1
InChIKeyDLXSOCLCYDFVAI-DRRXZNNHSA-N
MW388.41 g/mol
LogP1.16
Rot. Bonds5

About [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate (PubChem CID 147386079) has the molecular formula C18H28O9 and a molecular weight of 388.41 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate
PubChem CID147386079
Molecular FormulaC18H28O9
Molecular Weight388.41 g/mol
Exact Mass388.17
IUPAC Name[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H28O9/c1-9(19)23-8-13-14(24-10(2)20)15(25-11(3)21)16(26-12(4)22)17(27-13)18(5,6)7/h13-17H,8H2,1-7H3/t13-,14+,15+,16-,17-/m1/s1
InChIKeyDLXSOCLCYDFVAI-DRRXZNNHSA-N
XLogP1.16
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(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
[(3S,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 90842487
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 11068499
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3R,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 155816250
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate (CID 147386079) is [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](C(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate?
The InChIKey is DLXSOCLCYDFVAI-DRRXZNNHSA-N. The full InChI is InChI=1S/C18H28O9/c1-9(19)23-8-13-14(24-10(2)20)15(25-11(3)21)16(26-12(4)22)17(27-13)18(5,6)7/h13-17H,8H2,1-7H3/t13-,14+,15+,16-,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate has a molecular weight of 388.41 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate is sourced from PubChem (CID 147386079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).