[3,4,5-triacetyloxy-6-[4-(2,2,6-trimethyl-4-oxocyclohexyl)butan-2-yloxy]oxan-2-yl]methyl acetate

C27H42O11 — CID 73113805

IUPAC[3,4,5-triacetyloxy-6-[4-(2,2,6-trimethyl-4-oxocyclohexyl)butan-2-yloxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)CCC2C(C)CC(=O)CC2(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C27H42O11/c1-14-11-20(32)12-27(7,8)21(14)10-9-15(2)34-26-25(37-19(6)31)24(36-18(5)30)23(35-17(4)29)22(38-26)13-33-16(3)28/h14-15,21-26H,9-13H2,1-8H3
InChIKeyRSSIXGVMWOITFJ-UHFFFAOYSA-N
MW542.62 g/mol
LogP2.90
Rot. Bonds10

About [3,4,5-triacetyloxy-6-[4-(2,2,6-trimethyl-4-oxocyclohexyl)butan-2-yloxy]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[4-(2,2,6-trimethyl-4-oxocyclohexyl)butan-2-yloxy]oxan-2-yl]methyl acetate (PubChem CID 73113805) has the molecular formula C27H42O11 and a molecular weight of 542.62 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[4-(2,2,6-trimethyl-4-oxocyclohexyl)butan-2-yloxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[4-(2,2,6-trimethyl-4-oxocyclohexyl)butan-2-yloxy]oxan-2-yl]methyl acetate
PubChem CID73113805
Molecular FormulaC27H42O11
Molecular Weight542.62 g/mol
Exact Mass542.27
IUPAC Name[3,4,5-triacetyloxy-6-[4-(2,2,6-trimethyl-4-oxocyclohexyl)butan-2-yloxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)CCC2C(C)CC(=O)CC2(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C27H42O11/c1-14-11-20(32)12-27(7,8)21(14)10-9-15(2)34-26-25(37-19(6)31)24(36-18(5)30)23(35-17(4)29)22(38-26)13-33-16(3)28/h14-15,21-26H,9-13H2,1-8H3
InChIKeyRSSIXGVMWOITFJ-UHFFFAOYSA-N
XLogP2.90
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 52.90
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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate
CID 101140431
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-propan-2-yloxyoxan-2-yl]methyl acetate
CID 15613269
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(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
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3R,4S,5R,6R)-6-[(1S)-1-[(2R,7aS)-4,4,7a-trimethyl-6-oxo-5,7-dihydro-2H-1-benzofuran-2-yl]ethoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 163072199
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[4-(2,2,6-trimethyl-4-oxocyclohexyl)butan-2-yloxy]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[4-(2,2,6-trimethyl-4-oxocyclohexyl)butan-2-yloxy]oxan-2-yl]methyl acetate (CID 73113805) is [3,4,5-triacetyloxy-6-[4-(2,2,6-trimethyl-4-oxocyclohexyl)butan-2-yloxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[4-(2,2,6-trimethyl-4-oxocyclohexyl)butan-2-yloxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[4-(2,2,6-trimethyl-4-oxocyclohexyl)butan-2-yloxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C)CCC2C(C)CC(=O)CC2(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[4-(2,2,6-trimethyl-4-oxocyclohexyl)butan-2-yloxy]oxan-2-yl]methyl acetate?
The InChIKey is RSSIXGVMWOITFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O11/c1-14-11-20(32)12-27(7,8)21(14)10-9-15(2)34-26-25(37-19(6)31)24(36-18(5)30)23(35-17(4)29)22(38-26)13-33-16(3)28/h14-15,21-26H,9-13H2,1-8H3.
What are the key properties of [3,4,5-triacetyloxy-6-[4-(2,2,6-trimethyl-4-oxocyclohexyl)butan-2-yloxy]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[4-(2,2,6-trimethyl-4-oxocyclohexyl)butan-2-yloxy]oxan-2-yl]methyl acetate has a molecular weight of 542.62 g/mol, XLogP of 2.90, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[4-(2,2,6-trimethyl-4-oxocyclohexyl)butan-2-yloxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 73113805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).