[2-[5-(2,2-dimethylpropanoyloxy)-6-[5-(2,2-dimethylpropanoyloxy)-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate

C69H88O18 — CID 59498645

IUPAC[2-[5-(2,2-dimethylpropanoyloxy)-6-[5-(2,2-dimethylpropanoyloxy)-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
SMILESCC1C(O)C(COCc2ccccc2)OC(OC2C(COCc3ccccc3)OC(OC3C(COCc4ccccc4)OC(O)C(OC(=O)C(C)(C)C)C3OCc3ccccc3)C(OC(=O)C(C)(C)C)C2OCc2ccccc2)C1OC(=O)C(C)(C)C
InChIInChI=1S/C69H88O18/c1-44-53(70)50(41-75-36-45-26-16-11-17-27-45)81-62(54(44)85-64(72)67(2,3)4)83-56-52(43-77-38-47-30-20-13-21-31-47)82-63(60(87-66(74)69(8,9)10)58(56)79-40-49-34-24-15-25-35-49)84-55-51(42-76-37-46-28-18-12-19-29-46)80-61(71)59(86-65(73)68(5,6)7)57(55)78-39-48-32-22-14-23-33-48/h11-35,44,50-63,70-71H,36-43H2,1-10H3
InChIKeyDPBNZUAMIWNCLD-UHFFFAOYSA-N
MW1205.44 g/mol
LogP9.62
Rot. Bonds25

About [2-[5-(2,2-dimethylpropanoyloxy)-6-[5-(2,2-dimethylpropanoyloxy)-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate

[2-[5-(2,2-dimethylpropanoyloxy)-6-[5-(2,2-dimethylpropanoyloxy)-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 59498645) has the molecular formula C69H88O18 and a molecular weight of 1205.44 g/mol. Its IUPAC name is [2-[5-(2,2-dimethylpropanoyloxy)-6-[5-(2,2-dimethylpropanoyloxy)-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[5-(2,2-dimethylpropanoyloxy)-6-[5-(2,2-dimethylpropanoyloxy)-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
PubChem CID59498645
Molecular FormulaC69H88O18
Molecular Weight1205.44 g/mol
Exact Mass1204.60
IUPAC Name[2-[5-(2,2-dimethylpropanoyloxy)-6-[5-(2,2-dimethylpropanoyloxy)-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
SMILESCC1C(O)C(COCc2ccccc2)OC(OC2C(COCc3ccccc3)OC(OC3C(COCc4ccccc4)OC(O)C(OC(=O)C(C)(C)C)C3OCc3ccccc3)C(OC(=O)C(C)(C)C)C2OCc2ccccc2)C1OC(=O)C(C)(C)C
InChIInChI=1S/C69H88O18/c1-44-53(70)50(41-75-36-45-26-16-11-17-27-45)81-62(54(44)85-64(72)67(2,3)4)83-56-52(43-77-38-47-30-20-13-21-31-47)82-63(60(87-66(74)69(8,9)10)58(56)79-40-49-34-24-15-25-35-49)84-55-51(42-76-37-46-28-18-12-19-29-46)80-61(71)59(86-65(73)68(5,6)7)57(55)78-39-48-32-22-14-23-33-48/h11-35,44,50-63,70-71H,36-43H2,1-10H3
InChIKeyDPBNZUAMIWNCLD-UHFFFAOYSA-N
XLogP9.62
TPSA211.66 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.44
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [2-[5-(2,2-dimethylpropanoyloxy)-6-[5-(2,2-dimethylpropanoyloxy)-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 101051834
[(2R,3R,4S,5R,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 102271709
[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-(2,2-dimethylpropanoyloxy)-5-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 11018736
[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate
CID 101054269
[(2S,4S,5S)-2-[(3R,4S,6S)-5-methyl-6-[(2R,4S,5S)-2-pent-4-enoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 146034428
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[[(2R,3S,4R)-4-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate
CID 10820396
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 54129005
[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-2-(2,2-dimethylpropanoyloxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-2-(2,2-dimethylpropanoyloxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 102593544
[(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 154702130
[(3R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2,2-dimethylpropanoate
CID 10865742
[(2S,3R,4S,5R,6R)-2-(2-methyl-4-oxopentan-2-yl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 10746599
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2,2-dimethylpropanoyloxy)-6-[5-(2,2-dimethylpropanoyloxy)-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[5-(2,2-dimethylpropanoyloxy)-6-[5-(2,2-dimethylpropanoyloxy)-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate (CID 59498645) is [2-[5-(2,2-dimethylpropanoyloxy)-6-[5-(2,2-dimethylpropanoyloxy)-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[5-(2,2-dimethylpropanoyloxy)-6-[5-(2,2-dimethylpropanoyloxy)-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[5-(2,2-dimethylpropanoyloxy)-6-[5-(2,2-dimethylpropanoyloxy)-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate is CC1C(O)C(COCc2ccccc2)OC(OC2C(COCc3ccccc3)OC(OC3C(COCc4ccccc4)OC(O)C(OC(=O)C(C)(C)C)C3OCc3ccccc3)C(OC(=O)C(C)(C)C)C2OCc2ccccc2)C1OC(=O)C(C)(C)C.
What is the InChIKey of [2-[5-(2,2-dimethylpropanoyloxy)-6-[5-(2,2-dimethylpropanoyloxy)-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is DPBNZUAMIWNCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H88O18/c1-44-53(70)50(41-75-36-45-26-16-11-17-27-45)81-62(54(44)85-64(72)67(2,3)4)83-56-52(43-77-38-47-30-20-13-21-31-47)82-63(60(87-66(74)69(8,9)10)58(56)79-40-49-34-24-15-25-35-49)84-55-51(42-76-37-46-28-18-12-19-29-46)80-61(71)59(86-65(73)68(5,6)7)57(55)78-39-48-32-22-14-23-33-48/h11-35,44,50-63,70-71H,36-43H2,1-10H3.
What are the key properties of [2-[5-(2,2-dimethylpropanoyloxy)-6-[5-(2,2-dimethylpropanoyloxy)-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
[2-[5-(2,2-dimethylpropanoyloxy)-6-[5-(2,2-dimethylpropanoyloxy)-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 1205.44 g/mol, XLogP of 9.62, 25 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2,2-dimethylpropanoyloxy)-6-[5-(2,2-dimethylpropanoyloxy)-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59498645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).