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

C30H52O10 — CID 10076790

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-hexadecoxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C30H52O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35-30-29(39-25(5)34)28(38-24(4)33)27(37-23(3)32)26(40-30)21-36-22(2)31/h26-30H,6-21H2,1-5H3/t26-,27-,28+,29-,30-/m1/s1
InChIKeyILPXFJMGWBJXJW-CMPUJJQDSA-N
MW572.74 g/mol
LogP5.57
Rot. Bonds21

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-hexadecoxyoxan-2-yl]methyl acetate (PubChem CID 10076790) has the molecular formula C30H52O10 and a molecular weight of 572.74 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-hexadecoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-hexadecoxyoxan-2-yl]methyl acetate
PubChem CID10076790
Molecular FormulaC30H52O10
Molecular Weight572.74 g/mol
Exact Mass572.36
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-hexadecoxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C30H52O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35-30-29(39-25(5)34)28(38-24(4)33)27(37-23(3)32)26(40-30)21-36-22(2)31/h26-30H,6-21H2,1-5H3/t26-,27-,28+,29-,30-/m1/s1
InChIKeyILPXFJMGWBJXJW-CMPUJJQDSA-N
XLogP5.57
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.74
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

Sucrose Octaacetate
CID 31340
beta-D-Glucose pentaacetate
CID 2724702
alpha-D-glucose pentaacetate
CID 2723636
alpha-D-Glucopyranoside, methyl, tetraacetate
CID 95144
beta-D-Galactose pentaacetate
CID 94752
Cellulose, propanoate
CID 11506004
Saccharose octaacetate
CID 219904
beta-D-Glucopyranose, 4-O-(2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranosyl)-, tetraacetate
CID 140906
beta-D-Glucopyranose, 4-O-(2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranosyl)-, 1,2,3,6-tetraacetate
CID 6710817
Alpha-D-cellobiose octaacetate
CID 111065
[(2S,3R,4R,5R,6S)-5-acetoxy-6-[(2R,3R,4S,5S,6R)-2-hexadecoxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl] acetate
CID 76310758
[(2S,3S,4S,5R,6S)-4-acetoxy-6-[(2R,3R,4S,5S,6R)-2-hexadecoxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-5-hydroxy-2-methyl-tetrahydropyran-3-yl] acetate
CID 76325281

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-hexadecoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-hexadecoxyoxan-2-yl]methyl acetate (CID 10076790) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-hexadecoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-hexadecoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-hexadecoxyoxan-2-yl]methyl acetate is CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-hexadecoxyoxan-2-yl]methyl acetate?
The InChIKey is ILPXFJMGWBJXJW-CMPUJJQDSA-N. The full InChI is InChI=1S/C30H52O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35-30-29(39-25(5)34)28(38-24(4)33)27(37-23(3)32)26(40-30)21-36-22(2)31/h26-30H,6-21H2,1-5H3/t26-,27-,28+,29-,30-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-hexadecoxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-hexadecoxyoxan-2-yl]methyl acetate has a molecular weight of 572.74 g/mol, XLogP of 5.57, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-hexadecoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10076790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).