[3,4,5-tribenzoyloxy-6-[4-(2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl)but-3-en-2-yloxy]oxan-2-yl]methyl benzoate

C49H50O13 — CID 174160126

IUPAC[3,4,5-tribenzoyloxy-6-[4-(2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl)but-3-en-2-yloxy]oxan-2-yl]methyl benzoate
SMILESCC(C=CC12OC1(C)CC1(CC2(C)C)OCCO1)OC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C49H50O13/c1-32(25-26-49-46(2,3)30-48(55-27-28-56-48)31-47(49,4)62-49)57-45-40(61-44(53)36-23-15-8-16-24-36)39(60-43(52)35-21-13-7-14-22-35)38(59-42(51)34-19-11-6-12-20-34)37(58-45)29-54-41(50)33-17-9-5-10-18-33/h5-26,32,37-40,45H,27-31H2,1-4H3
InChIKeyGLGMUEDFGDDWCO-UHFFFAOYSA-N
MW846.93 g/mol
LogP7.30
Rot. Bonds13

About [3,4,5-tribenzoyloxy-6-[4-(2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl)but-3-en-2-yloxy]oxan-2-yl]methyl benzoate

[3,4,5-tribenzoyloxy-6-[4-(2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl)but-3-en-2-yloxy]oxan-2-yl]methyl benzoate (PubChem CID 174160126) has the molecular formula C49H50O13 and a molecular weight of 846.93 g/mol. Its IUPAC name is [3,4,5-tribenzoyloxy-6-[4-(2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl)but-3-en-2-yloxy]oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[3,4,5-tribenzoyloxy-6-[4-(2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl)but-3-en-2-yloxy]oxan-2-yl]methyl benzoate
PubChem CID174160126
Molecular FormulaC49H50O13
Molecular Weight846.93 g/mol
Exact Mass846.33
IUPAC Name[3,4,5-tribenzoyloxy-6-[4-(2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl)but-3-en-2-yloxy]oxan-2-yl]methyl benzoate
SMILESCC(C=CC12OC1(C)CC1(CC2(C)C)OCCO1)OC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C49H50O13/c1-32(25-26-49-46(2,3)30-48(55-27-28-56-48)31-47(49,4)62-49)57-45-40(61-44(53)36-23-15-8-16-24-36)39(60-43(52)35-21-13-7-14-22-35)38(59-42(51)34-19-11-6-12-20-34)37(58-45)29-54-41(50)33-17-9-5-10-18-33/h5-26,32,37-40,45H,27-31H2,1-4H3
InChIKeyGLGMUEDFGDDWCO-UHFFFAOYSA-N
XLogP7.30
TPSA154.65 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.93
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(E)-4-[(8R,9S)-9-(methoxymethoxymethyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]decan-8-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl benzoate
CID 132583722
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate
CID 102533707
[(3R,4R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate
CID 70899562
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-hex-5-en-2-yl]oxyoxan-2-yl]methyl benzoate
CID 166508451
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358

Frequently Asked Questions

What is the IUPAC name of [3,4,5-tribenzoyloxy-6-[4-(2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl)but-3-en-2-yloxy]oxan-2-yl]methyl benzoate?
The IUPAC name of [3,4,5-tribenzoyloxy-6-[4-(2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl)but-3-en-2-yloxy]oxan-2-yl]methyl benzoate (CID 174160126) is [3,4,5-tribenzoyloxy-6-[4-(2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl)but-3-en-2-yloxy]oxan-2-yl]methyl benzoate.
What is the SMILES notation for [3,4,5-tribenzoyloxy-6-[4-(2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl)but-3-en-2-yloxy]oxan-2-yl]methyl benzoate?
The canonical SMILES for [3,4,5-tribenzoyloxy-6-[4-(2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl)but-3-en-2-yloxy]oxan-2-yl]methyl benzoate is CC(C=CC12OC1(C)CC1(CC2(C)C)OCCO1)OC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [3,4,5-tribenzoyloxy-6-[4-(2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl)but-3-en-2-yloxy]oxan-2-yl]methyl benzoate?
The InChIKey is GLGMUEDFGDDWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50O13/c1-32(25-26-49-46(2,3)30-48(55-27-28-56-48)31-47(49,4)62-49)57-45-40(61-44(53)36-23-15-8-16-24-36)39(60-43(52)35-21-13-7-14-22-35)38(59-42(51)34-19-11-6-12-20-34)37(58-45)29-54-41(50)33-17-9-5-10-18-33/h5-26,32,37-40,45H,27-31H2,1-4H3.
What are the key properties of [3,4,5-tribenzoyloxy-6-[4-(2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl)but-3-en-2-yloxy]oxan-2-yl]methyl benzoate?
[3,4,5-tribenzoyloxy-6-[4-(2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl)but-3-en-2-yloxy]oxan-2-yl]methyl benzoate has a molecular weight of 846.93 g/mol, XLogP of 7.30, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-tribenzoyloxy-6-[4-(2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl)but-3-en-2-yloxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 174160126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).