[(2R)-1-[(4R,6R)-6-[[(4R,6S)-6-[(2S)-4-(2,2-dimethylpropanoyloxy)-2-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-hydroxybutan-2-yl] 4-methoxybenzoate

C42H60O13 — CID 11456994

IUPAC[(2R)-1-[(4R,6R)-6-[[(4R,6S)-6-[(2S)-4-(2,2-dimethylpropanoyloxy)-2-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-hydroxybutan-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](CCO)C[C@H]2C[C@H](C[C@H]3C[C@@H](C[C@H](CCOC(=O)C(C)(C)C)OC(=O)c4ccc(OC)cc4)OC(C)(C)O3)OC(C)(C)O2)cc1
InChIInChI=1S/C42H60O13/c1-40(2,3)39(46)49-21-19-32(51-38(45)28-12-16-30(48-9)17-13-28)23-34-25-36(55-42(6,7)53-34)26-35-24-33(52-41(4,5)54-35)22-31(18-20-43)50-37(44)27-10-14-29(47-8)15-11-27/h10-17,31-36,43H,18-26H2,1-9H3/t31-,32+,33+,34-,35-,36-/m1/s1
InChIKeyUBHIFUWYSOILHS-FOJCDXFYSA-N
MW772.93 g/mol
LogP6.81
Rot. Bonds17

About [(2R)-1-[(4R,6R)-6-[[(4R,6S)-6-[(2S)-4-(2,2-dimethylpropanoyloxy)-2-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-hydroxybutan-2-yl] 4-methoxybenzoate

[(2R)-1-[(4R,6R)-6-[[(4R,6S)-6-[(2S)-4-(2,2-dimethylpropanoyloxy)-2-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-hydroxybutan-2-yl] 4-methoxybenzoate (PubChem CID 11456994) has the molecular formula C42H60O13 and a molecular weight of 772.93 g/mol. Its IUPAC name is [(2R)-1-[(4R,6R)-6-[[(4R,6S)-6-[(2S)-4-(2,2-dimethylpropanoyloxy)-2-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-hydroxybutan-2-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-[(4R,6R)-6-[[(4R,6S)-6-[(2S)-4-(2,2-dimethylpropanoyloxy)-2-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-hydroxybutan-2-yl] 4-methoxybenzoate
PubChem CID11456994
Molecular FormulaC42H60O13
Molecular Weight772.93 g/mol
Exact Mass772.40
IUPAC Name[(2R)-1-[(4R,6R)-6-[[(4R,6S)-6-[(2S)-4-(2,2-dimethylpropanoyloxy)-2-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-hydroxybutan-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](CCO)C[C@H]2C[C@H](C[C@H]3C[C@@H](C[C@H](CCOC(=O)C(C)(C)C)OC(=O)c4ccc(OC)cc4)OC(C)(C)O3)OC(C)(C)O2)cc1
InChIInChI=1S/C42H60O13/c1-40(2,3)39(46)49-21-19-32(51-38(45)28-12-16-30(48-9)17-13-28)23-34-25-36(55-42(6,7)53-34)26-35-24-33(52-41(4,5)54-35)22-31(18-20-43)50-37(44)27-10-14-29(47-8)15-11-27/h10-17,31-36,43H,18-26H2,1-9H3/t31-,32+,33+,34-,35-,36-/m1/s1
InChIKeyUBHIFUWYSOILHS-FOJCDXFYSA-N
XLogP6.81
TPSA154.51 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.93
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R)-1-[(4R,6R)-6-[[(4R,6S)-6-[(2S)-4-(2,2-dimethylpropanoyloxy)-2-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-hydroxybutan-2-yl] 4-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4R,6R)-6-[[(4R,6S)-6-[(2S)-4-(2,2-dimethylpropanoyloxy)-2-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-hydroxybutan-2-yl] 4-methoxybenzoate?
The IUPAC name of [(2R)-1-[(4R,6R)-6-[[(4R,6S)-6-[(2S)-4-(2,2-dimethylpropanoyloxy)-2-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-hydroxybutan-2-yl] 4-methoxybenzoate (CID 11456994) is [(2R)-1-[(4R,6R)-6-[[(4R,6S)-6-[(2S)-4-(2,2-dimethylpropanoyloxy)-2-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-hydroxybutan-2-yl] 4-methoxybenzoate.
What is the SMILES notation for [(2R)-1-[(4R,6R)-6-[[(4R,6S)-6-[(2S)-4-(2,2-dimethylpropanoyloxy)-2-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-hydroxybutan-2-yl] 4-methoxybenzoate?
The canonical SMILES for [(2R)-1-[(4R,6R)-6-[[(4R,6S)-6-[(2S)-4-(2,2-dimethylpropanoyloxy)-2-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-hydroxybutan-2-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@H](CCO)C[C@H]2C[C@H](C[C@H]3C[C@@H](C[C@H](CCOC(=O)C(C)(C)C)OC(=O)c4ccc(OC)cc4)OC(C)(C)O3)OC(C)(C)O2)cc1.
What is the InChIKey of [(2R)-1-[(4R,6R)-6-[[(4R,6S)-6-[(2S)-4-(2,2-dimethylpropanoyloxy)-2-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-hydroxybutan-2-yl] 4-methoxybenzoate?
The InChIKey is UBHIFUWYSOILHS-FOJCDXFYSA-N. The full InChI is InChI=1S/C42H60O13/c1-40(2,3)39(46)49-21-19-32(51-38(45)28-12-16-30(48-9)17-13-28)23-34-25-36(55-42(6,7)53-34)26-35-24-33(52-41(4,5)54-35)22-31(18-20-43)50-37(44)27-10-14-29(47-8)15-11-27/h10-17,31-36,43H,18-26H2,1-9H3/t31-,32+,33+,34-,35-,36-/m1/s1.
What are the key properties of [(2R)-1-[(4R,6R)-6-[[(4R,6S)-6-[(2S)-4-(2,2-dimethylpropanoyloxy)-2-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-hydroxybutan-2-yl] 4-methoxybenzoate?
[(2R)-1-[(4R,6R)-6-[[(4R,6S)-6-[(2S)-4-(2,2-dimethylpropanoyloxy)-2-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-hydroxybutan-2-yl] 4-methoxybenzoate has a molecular weight of 772.93 g/mol, XLogP of 6.81, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4R,6R)-6-[[(4R,6S)-6-[(2S)-4-(2,2-dimethylpropanoyloxy)-2-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-hydroxybutan-2-yl] 4-methoxybenzoate is sourced from PubChem (CID 11456994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).