[2-[5-acetamido-4,6-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate

C45H77NO12 — CID 71159459

IUPAC[2-[5-acetamido-4,6-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate
SMILESCCCCOCC1OC(OCCCC)C(NC(C)=O)C(OCCCC)C1OC1OC(COCCCC)C(OCCCC)C(OCCCC)C1OC(=O)c1ccccc1
InChIInChI=1S/C45H77NO12/c1-8-14-25-49-31-35-38(51-27-16-10-3)41(53-29-18-12-5)42(57-43(48)34-23-21-20-22-24-34)45(56-35)58-39-36(32-50-26-15-9-2)55-44(54-30-19-13-6)37(46-33(7)47)40(39)52-28-17-11-4/h20-24,35-42,44-45H,8-19,25-32H2,1-7H3,(H,46,47)
InChIKeyGYAVSMMNJDIMSC-UHFFFAOYSA-N
MW824.11 g/mol
LogP7.56
Rot. Bonds31

About [2-[5-acetamido-4,6-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate

[2-[5-acetamido-4,6-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate (PubChem CID 71159459) has the molecular formula C45H77NO12 and a molecular weight of 824.11 g/mol. Its IUPAC name is [2-[5-acetamido-4,6-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[2-[5-acetamido-4,6-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate
PubChem CID71159459
Molecular FormulaC45H77NO12
Molecular Weight824.11 g/mol
Exact Mass823.54
IUPAC Name[2-[5-acetamido-4,6-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate
SMILESCCCCOCC1OC(OCCCC)C(NC(C)=O)C(OCCCC)C1OC1OC(COCCCC)C(OCCCC)C(OCCCC)C1OC(=O)c1ccccc1
InChIInChI=1S/C45H77NO12/c1-8-14-25-49-31-35-38(51-27-16-10-3)41(53-29-18-12-5)42(57-43(48)34-23-21-20-22-24-34)45(56-35)58-39-36(32-50-26-15-9-2)55-44(54-30-19-13-6)37(46-33(7)47)40(39)52-28-17-11-4/h20-24,35-42,44-45H,8-19,25-32H2,1-7H3,(H,46,47)
InChIKeyGYAVSMMNJDIMSC-UHFFFAOYSA-N
XLogP7.56
TPSA138.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.11
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate
CID 162496053
[6-[5-acetamido-6-(9-methoxy-9-oxononoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-acetyloxy-5-benzoyloxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 162805911
[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate
CID 91699496
[(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate
CID 59253377
[(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101147265
[2-[4-acetyloxy-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 134998157
[5-acetamido-3,4-dibenzoyloxy-6-(5-methoxy-5-oxopentoxy)oxan-2-yl]methyl benzoate
CID 90058917
[(3R,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 89404794
[5-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-2-pent-4-enoxy-4-phenylmethoxyoxan-3-yl] acetate
CID 58627410
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5R,6R)-2-octoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 11094437
N-[(3S,4R,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]acetamide
CID 54765523
(3S,6R)-4,5-dibenzoyloxy-6-[(3R,6S)-4,5-dibenzoyloxy-6-[(3R,6R)-6-[(3S,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-2-(butoxymethyl)oxan-3-yl]oxy-3-hydroxyoxane-2-carboxylic acid
CID 118984313

Frequently Asked Questions

What is the IUPAC name of [2-[5-acetamido-4,6-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [2-[5-acetamido-4,6-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate (CID 71159459) is [2-[5-acetamido-4,6-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [2-[5-acetamido-4,6-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [2-[5-acetamido-4,6-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate is CCCCOCC1OC(OCCCC)C(NC(C)=O)C(OCCCC)C1OC1OC(COCCCC)C(OCCCC)C(OCCCC)C1OC(=O)c1ccccc1.
What is the InChIKey of [2-[5-acetamido-4,6-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate?
The InChIKey is GYAVSMMNJDIMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H77NO12/c1-8-14-25-49-31-35-38(51-27-16-10-3)41(53-29-18-12-5)42(57-43(48)34-23-21-20-22-24-34)45(56-35)58-39-36(32-50-26-15-9-2)55-44(54-30-19-13-6)37(46-33(7)47)40(39)52-28-17-11-4/h20-24,35-42,44-45H,8-19,25-32H2,1-7H3,(H,46,47).
What are the key properties of [2-[5-acetamido-4,6-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate?
[2-[5-acetamido-4,6-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate has a molecular weight of 824.11 g/mol, XLogP of 7.56, 31 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-acetamido-4,6-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 71159459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).