4-[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-dec-9-enoxyoxan-4-yl]oxy-4-oxobutanoic acid

C55H60O13 — CID 11297563

IUPAC4-[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-dec-9-enoxyoxan-4-yl]oxy-4-oxobutanoic acid
SMILESC=CCCCCCCCCO[C@@H]1O[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)CCC(=O)O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C55H60O13/c1-4-5-6-7-8-9-10-20-37-63-54-51(68-53(60)40-23-16-12-17-24-40)50(66-48(58)36-35-47(56)57)49(67-52(59)39-21-14-11-15-22-39)46(65-54)38-64-55(41-25-18-13-19-26-41,42-27-31-44(61-2)32-28-42)43-29-33-45(62-3)34-30-43/h4,11-19,21-34,46,49-51,54H,1,5-10,20,35-38H2,2-3H3,(H,56,57)/t46-,49+,50+,51-,54-/m1/s1
InChIKeyHIARILKWERPLRC-YRBOJYMCSA-N
MW929.07 g/mol
LogP9.90
Rot. Bonds26

About 4-[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-dec-9-enoxyoxan-4-yl]oxy-4-oxobutanoic acid

4-[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-dec-9-enoxyoxan-4-yl]oxy-4-oxobutanoic acid (PubChem CID 11297563) has the molecular formula C55H60O13 and a molecular weight of 929.07 g/mol. Its IUPAC name is 4-[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-dec-9-enoxyoxan-4-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-dec-9-enoxyoxan-4-yl]oxy-4-oxobutanoic acid
PubChem CID11297563
Molecular FormulaC55H60O13
Molecular Weight929.07 g/mol
Exact Mass928.40
IUPAC Name4-[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-dec-9-enoxyoxan-4-yl]oxy-4-oxobutanoic acid
SMILESC=CCCCCCCCCO[C@@H]1O[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)CCC(=O)O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C55H60O13/c1-4-5-6-7-8-9-10-20-37-63-54-51(68-53(60)40-23-16-12-17-24-40)50(66-48(58)36-35-47(56)57)49(67-52(59)39-21-14-11-15-22-39)46(65-54)38-64-55(41-25-18-13-19-26-41,42-27-31-44(61-2)32-28-42)43-29-33-45(62-3)34-30-43/h4,11-19,21-34,46,49-51,54H,1,5-10,20,35-38H2,2-3H3,(H,56,57)/t46-,49+,50+,51-,54-/m1/s1
InChIKeyHIARILKWERPLRC-YRBOJYMCSA-N
XLogP9.90
TPSA162.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.07
LogP ≤ 59.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-dec-9-enoxyoxan-4-yl]oxy-4-oxobutanoic acid with MolForge

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Related Compounds

4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-[5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid
CID 88574155
4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-[5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-6-oxohexyl]amino]-5-oxopentoxy]oxan-2-yl]methyl benzoate
CID 158628246
[(3R,4R,5S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 45050711
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 14680757
[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 10941667
[(2R,3S,4S)-4,5-dibenzoyloxy-2-(trityloxymethyl)oxolan-3-yl] benzoate
CID 141052027
[(3R,4S,6S)-3,4,5-tribenzoyloxy-6-[5-[(2S,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[4-(methylamino)-4-oxobutanoyl]oxymethyl]pyrrolidin-1-yl]-5-oxopentoxy]oxan-2-yl]methyl benzoate
CID 89043363
[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-benzoyloxy-6-(trityloxymethyl)oxan-2-yl]oxy-6-(trityloxymethyl)oxan-4-yl] benzoate
CID 101133692
[2-[[4-benzoyloxy-5-[(4-benzoyloxy-3-butoxy-5-pent-4-enoxyoxolan-2-yl)methoxy]-3-butoxyoxolan-2-yl]methoxy]-4-butoxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
CID 89059364
[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(bromomethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate
CID 10842313
4-[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid
CID 102082461
[5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 164788381

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-dec-9-enoxyoxan-4-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-dec-9-enoxyoxan-4-yl]oxy-4-oxobutanoic acid (CID 11297563) is 4-[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-dec-9-enoxyoxan-4-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-dec-9-enoxyoxan-4-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-dec-9-enoxyoxan-4-yl]oxy-4-oxobutanoic acid is C=CCCCCCCCCO[C@@H]1O[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)CCC(=O)O)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of 4-[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-dec-9-enoxyoxan-4-yl]oxy-4-oxobutanoic acid?
The InChIKey is HIARILKWERPLRC-YRBOJYMCSA-N. The full InChI is InChI=1S/C55H60O13/c1-4-5-6-7-8-9-10-20-37-63-54-51(68-53(60)40-23-16-12-17-24-40)50(66-48(58)36-35-47(56)57)49(67-52(59)39-21-14-11-15-22-39)46(65-54)38-64-55(41-25-18-13-19-26-41,42-27-31-44(61-2)32-28-42)43-29-33-45(62-3)34-30-43/h4,11-19,21-34,46,49-51,54H,1,5-10,20,35-38H2,2-3H3,(H,56,57)/t46-,49+,50+,51-,54-/m1/s1.
What are the key properties of 4-[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-dec-9-enoxyoxan-4-yl]oxy-4-oxobutanoic acid?
4-[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-dec-9-enoxyoxan-4-yl]oxy-4-oxobutanoic acid has a molecular weight of 929.07 g/mol, XLogP of 9.90, 26 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-dec-9-enoxyoxan-4-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 11297563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).