[6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate

C32H42O7 — CID 67949169

IUPAC[6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate
SMILESCCC1OC(OCC2OC(C)C(OC(=O)c3ccccc3)C(C)C2C)C(OC(=O)c2ccccc2)C(C)C1C
InChIInChI=1S/C32H42O7/c1-7-26-19(2)22(5)29(39-31(34)25-16-12-9-13-17-25)32(37-26)35-18-27-20(3)21(4)28(23(6)36-27)38-30(33)24-14-10-8-11-15-24/h8-17,19-23,26-29,32H,7,18H2,1-6H3
InChIKeyIGWAKTLBALJVJQ-UHFFFAOYSA-N
MW538.68 g/mol
LogP5.92
Rot. Bonds8

About [6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate

[6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate (PubChem CID 67949169) has the molecular formula C32H42O7 and a molecular weight of 538.68 g/mol. Its IUPAC name is [6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate
PubChem CID67949169
Molecular FormulaC32H42O7
Molecular Weight538.68 g/mol
Exact Mass538.29
IUPAC Name[6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate
SMILESCCC1OC(OCC2OC(C)C(OC(=O)c3ccccc3)C(C)C2C)C(OC(=O)c2ccccc2)C(C)C1C
InChIInChI=1S/C32H42O7/c1-7-26-19(2)22(5)29(39-31(34)25-16-12-9-13-17-25)32(37-26)35-18-27-20(3)21(4)28(23(6)36-27)38-30(33)24-14-10-8-11-15-24/h8-17,19-23,26-29,32H,7,18H2,1-6H3
InChIKeyIGWAKTLBALJVJQ-UHFFFAOYSA-N
XLogP5.92
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S,4S,5S)-2-benzoyloxy-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
CID 121355233
[(2R,3R,4S,5R,6R)-3-benzoyloxy-2-[[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-3-methyloxan-2-yl]methoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-5-methyloxan-4-yl] benzoate
CID 126705406
[(2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate
CID 90429066
[(2R,3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 126705364
[(2R,4S,5S)-2-[(2S,4S,5S)-2-[[(3R,4S,6R)-4-[(2R,5S,6S)-3-[(2R,5S,6S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,6-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 149022100
[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate
CID 160919622
[(2R,3R,4R)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 170041809
[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 159107500
[(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate
CID 174135255
[(2R,3R,4S,5S,6S)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl] benzoate
CID 134575086
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 134937432
[6-[[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxymethyl]-2-(4-cyclohexylbuta-2,3-dienoxy)-4,5-dimethyloxan-3-yl] benzoate
CID 121449603

Frequently Asked Questions

What is the IUPAC name of [6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate?
The IUPAC name of [6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate (CID 67949169) is [6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate.
What is the SMILES notation for [6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate?
The canonical SMILES for [6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate is CCC1OC(OCC2OC(C)C(OC(=O)c3ccccc3)C(C)C2C)C(OC(=O)c2ccccc2)C(C)C1C.
What is the InChIKey of [6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate?
The InChIKey is IGWAKTLBALJVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O7/c1-7-26-19(2)22(5)29(39-31(34)25-16-12-9-13-17-25)32(37-26)35-18-27-20(3)21(4)28(23(6)36-27)38-30(33)24-14-10-8-11-15-24/h8-17,19-23,26-29,32H,7,18H2,1-6H3.
What are the key properties of [6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate?
[6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate has a molecular weight of 538.68 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate is sourced from PubChem (CID 67949169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).