[(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

C51H56O14 — CID 132583722

IUPAC[(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
SMILESCOCOC[C@H]1CC2(CC(C)(C)[C@@H]1/C=C/C(C)O[C@@H]1O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]1OC(=O)c1ccccc1)OCCO2
InChIInChI=1S/C51H56O14/c1-34(25-26-40-39(30-57-33-56-4)29-51(32-50(40,2)3)59-27-28-60-51)61-49-44(65-48(55)38-23-15-8-16-24-38)43(64-47(54)37-21-13-7-14-22-37)42(63-46(53)36-19-11-6-12-20-36)41(62-49)31-58-45(52)35-17-9-5-10-18-35/h5-26,34,39-44,49H,27-33H2,1-4H3/b26-25+/t34?,39-,40-,41-,42-,43+,44-,49-/m1/s1
InChIKeyINQHCTONKWMZHN-YWIMBDDJSA-N
MW893.00 g/mol
LogP7.62
Rot. Bonds17

About [(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

[(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 (PubChem CID 132583722) has the molecular formula C51H56O14 and a molecular weight of 893.00 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID132583722
Molecular FormulaC51H56O14
Molecular Weight893.00 g/mol
Exact Mass892.37
IUPAC Name[(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
SMILESCOCOC[C@H]1CC2(CC(C)(C)[C@@H]1/C=C/C(C)O[C@@H]1O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]1OC(=O)c1ccccc1)OCCO2
InChIInChI=1S/C51H56O14/c1-34(25-26-40-39(30-57-33-56-4)29-51(32-50(40,2)3)59-27-28-60-51)61-49-44(65-48(55)38-23-15-8-16-24-38)43(64-47(54)37-21-13-7-14-22-37)42(63-46(53)36-19-11-6-12-20-36)41(62-49)31-58-45(52)35-17-9-5-10-18-35/h5-26,34,39-44,49H,27-33H2,1-4H3/b26-25+/t34?,39-,40-,41-,42-,43+,44-,49-/m1/s1
InChIKeyINQHCTONKWMZHN-YWIMBDDJSA-N
XLogP7.62
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.00
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[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
[(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
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(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,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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COCOC[C@H]1CC2(CC(C)(C)[C@@H]1/C=C/C(C)O[C@@H]1O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]1OC(=O)c1ccccc1)OCCO2.
What is the InChIKey of [(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?
The InChIKey is INQHCTONKWMZHN-YWIMBDDJSA-N. The full InChI is InChI=1S/C51H56O14/c1-34(25-26-40-39(30-57-33-56-4)29-51(32-50(40,2)3)59-27-28-60-51)61-49-44(65-48(55)38-23-15-8-16-24-38)43(64-47(54)37-21-13-7-14-22-37)42(63-46(53)36-19-11-6-12-20-36)41(62-49)31-58-45(52)35-17-9-5-10-18-35/h5-26,34,39-44,49H,27-33H2,1-4H3/b26-25+/t34?,39-,40-,41-,42-,43+,44-,49-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 893.00 g/mol, XLogP of 7.62, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 132583722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).