[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2,4,6-trimethylbenzoate

C24H30O11 — CID 45050579

IUPAC[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2,4,6-trimethylbenzoate
SMILESCC(=O)OCC1OC(OC(=O)c2c(C)cc(C)cc2C)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H30O11/c1-11-8-12(2)19(13(3)9-11)23(29)35-24-22(33-17(7)28)21(32-16(6)27)20(31-15(5)26)18(34-24)10-30-14(4)25/h8-9,18,20-22,24H,10H2,1-7H3/t18?,20-,21?,22?,24?/m1/s1
InChIKeyVXVBBGGBDYMQJH-LNBHEVQJSA-N
MW494.49 g/mol
LogP1.85
Rot. Bonds7

About [(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2,4,6-trimethylbenzoate

[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2,4,6-trimethylbenzoate (PubChem CID 45050579) has the molecular formula C24H30O11 and a molecular weight of 494.49 g/mol. Its IUPAC name is [(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2,4,6-trimethylbenzoate
PubChem CID45050579
Molecular FormulaC24H30O11
Molecular Weight494.49 g/mol
Exact Mass494.18
IUPAC Name[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2,4,6-trimethylbenzoate
SMILESCC(=O)OCC1OC(OC(=O)c2c(C)cc(C)cc2C)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H30O11/c1-11-8-12(2)19(13(3)9-11)23(29)35-24-22(33-17(7)28)21(32-16(6)27)20(31-15(5)26)18(34-24)10-30-14(4)25/h8-9,18,20-22,24H,10H2,1-7H3/t18?,20-,21?,22?,24?/m1/s1
InChIKeyVXVBBGGBDYMQJH-LNBHEVQJSA-N
XLogP1.85
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(3R,6S)-3,4,5-triacetyloxy-6-[(E)-but-2-en-2-yl]oxyoxan-2-yl]methyl acetate
CID 163670024
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate
CID 122219987
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-methoxybenzoate
CID 122219984

Frequently Asked Questions

What is the IUPAC name of [(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2,4,6-trimethylbenzoate?
The IUPAC name of [(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2,4,6-trimethylbenzoate (CID 45050579) is [(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2,4,6-trimethylbenzoate is CC(=O)OCC1OC(OC(=O)c2c(C)cc(C)cc2C)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2,4,6-trimethylbenzoate?
The InChIKey is VXVBBGGBDYMQJH-LNBHEVQJSA-N. The full InChI is InChI=1S/C24H30O11/c1-11-8-12(2)19(13(3)9-11)23(29)35-24-22(33-17(7)28)21(32-16(6)27)20(31-15(5)26)18(34-24)10-30-14(4)25/h8-9,18,20-22,24H,10H2,1-7H3/t18?,20-,21?,22?,24?/m1/s1.
What are the key properties of [(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2,4,6-trimethylbenzoate?
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2,4,6-trimethylbenzoate has a molecular weight of 494.49 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 45050579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).