[6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate

C48H70O12 — CID 67888874

IUPAC[6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate
SMILESC=CCCCCCCCCOC1OC(COC2OC(COC(=O)c3ccccc3)C(C)C(C)C2C)C(O)C(OC2OC(COC(=O)c3ccccc3)C(C)C(C)C2C)C1O
InChIInChI=1S/C48H70O12/c1-8-9-10-11-12-13-14-21-26-53-48-42(50)43(60-47-35(7)31(3)33(5)39(58-47)28-55-45(52)37-24-19-16-20-25-37)41(49)40(59-48)29-56-46-34(6)30(2)32(4)38(57-46)27-54-44(51)36-22-17-15-18-23-36/h8,15-20,22-25,30-35,38-43,46-50H,1,9-14,21,26-29H2,2-7H3
InChIKeyOAWTWHCDFCBTEZ-UHFFFAOYSA-N
MW839.08 g/mol
LogP7.75
Rot. Bonds21

About [6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate

[6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate (PubChem CID 67888874) has the molecular formula C48H70O12 and a molecular weight of 839.08 g/mol. Its IUPAC name is [6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate
PubChem CID67888874
Molecular FormulaC48H70O12
Molecular Weight839.08 g/mol
Exact Mass838.49
IUPAC Name[6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate
SMILESC=CCCCCCCCCOC1OC(COC2OC(COC(=O)c3ccccc3)C(C)C(C)C2C)C(O)C(OC2OC(COC(=O)c3ccccc3)C(C)C(C)C2C)C1O
InChIInChI=1S/C48H70O12/c1-8-9-10-11-12-13-14-21-26-53-48-42(50)43(60-47-35(7)31(3)33(5)39(58-47)28-55-45(52)37-24-19-16-20-25-37)41(49)40(59-48)29-56-46-34(6)30(2)32(4)38(57-46)27-54-44(51)36-22-17-15-18-23-36/h8,15-20,22-25,30-35,38-43,46-50H,1,9-14,21,26-29H2,2-7H3
InChIKeyOAWTWHCDFCBTEZ-UHFFFAOYSA-N
XLogP7.75
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.08
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate with MolForge

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Related Compounds

acetyl acetate;[6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;[6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate;dec-9-en-1-ol;2-dec-9-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(6-ethanimidoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 161233400
[6-[[(3R)-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 89270945
9-[3-acetyloxy-6-[[3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-5-hydroxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid
CID 90392181
[(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-pent-4-enoxyoxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 58435516
[(2R,3R,4S,5R,6R)-6-pent-4-enoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101205999
[(3S,4S,6S)-3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate
CID 165082631
[3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate
CID 76686162
(6-benzoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate
CID 158352578
[(2R,3S,4S,5R,6S)-3,5-dihydroxy-4-phenylmethoxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
CID 70358741
[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate
CID 70844005
[(3R,4S,6R)-6-[(2S,4S,5S)-2-(5-azidopentoxy)-4-[(2S,3S,5S)-3,4-dibenzoyloxy-5-[(2R)-butan-2-yl]oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate
CID 159639204
(2R,4S,5S)-3,4,5-trimethyl-2-pent-4-enoxy-6-(phenylmethoxymethyl)oxane
CID 167536300

Frequently Asked Questions

What is the IUPAC name of [6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate?
The IUPAC name of [6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate (CID 67888874) is [6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate?
The canonical SMILES for [6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate is C=CCCCCCCCCOC1OC(COC2OC(COC(=O)c3ccccc3)C(C)C(C)C2C)C(O)C(OC2OC(COC(=O)c3ccccc3)C(C)C(C)C2C)C1O.
What is the InChIKey of [6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate?
The InChIKey is OAWTWHCDFCBTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H70O12/c1-8-9-10-11-12-13-14-21-26-53-48-42(50)43(60-47-35(7)31(3)33(5)39(58-47)28-55-45(52)37-24-19-16-20-25-37)41(49)40(59-48)29-56-46-34(6)30(2)32(4)38(57-46)27-54-44(51)36-22-17-15-18-23-36/h8,15-20,22-25,30-35,38-43,46-50H,1,9-14,21,26-29H2,2-7H3.
What are the key properties of [6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate?
[6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate has a molecular weight of 839.08 g/mol, XLogP of 7.75, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 67888874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).