[(2S,5R)-2-[(3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate

C57H62O12 — CID 135031192

IUPAC[(2S,5R)-2-[(3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCO[C@H]1OC(COCc2ccccc2)[C@H](O[C@@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OC(C)=O)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C57H62O12/c1-41(58)66-55-52(63-36-45-27-15-6-16-28-45)50(62-35-44-25-13-5-14-26-44)48(39-60-33-42-21-9-3-10-22-42)68-57(55)69-51-49(40-61-34-43-23-11-4-12-24-43)67-56(59-2)54(65-38-47-31-19-8-20-32-47)53(51)64-37-46-29-17-7-18-30-46/h3-32,48-57H,33-40H2,1-2H3/t48?,49?,50-,51+,52?,53?,54?,55?,56+,57+/m1/s1
InChIKeyBKSZDMYPSGUKCF-YIDQPLLMSA-N
MW939.11 g/mol
LogP9.17
Rot. Bonds24

About [(2S,5R)-2-[(3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate

[(2S,5R)-2-[(3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 135031192) has the molecular formula C57H62O12 and a molecular weight of 939.11 g/mol. Its IUPAC name is [(2S,5R)-2-[(3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,5R)-2-[(3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
PubChem CID135031192
Molecular FormulaC57H62O12
Molecular Weight939.11 g/mol
Exact Mass938.42
IUPAC Name[(2S,5R)-2-[(3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCO[C@H]1OC(COCc2ccccc2)[C@H](O[C@@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OC(C)=O)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C57H62O12/c1-41(58)66-55-52(63-36-45-27-15-6-16-28-45)50(62-35-44-25-13-5-14-26-44)48(39-60-33-42-21-9-3-10-22-42)68-57(55)69-51-49(40-61-34-43-23-11-4-12-24-43)67-56(59-2)54(65-38-47-31-19-8-20-32-47)53(51)64-37-46-29-17-7-18-30-46/h3-32,48-57H,33-40H2,1-2H3/t48?,49?,50-,51+,52?,53?,54?,55?,56+,57+/m1/s1
InChIKeyBKSZDMYPSGUKCF-YIDQPLLMSA-N
XLogP9.17
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.11
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [(2S,5R)-2-[(3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[(3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2S,5R)-2-[(3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 135031192) is [(2S,5R)-2-[(3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,5R)-2-[(3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2S,5R)-2-[(3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate is CO[C@H]1OC(COCc2ccccc2)[C@H](O[C@@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OC(C)=O)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [(2S,5R)-2-[(3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The InChIKey is BKSZDMYPSGUKCF-YIDQPLLMSA-N. The full InChI is InChI=1S/C57H62O12/c1-41(58)66-55-52(63-36-45-27-15-6-16-28-45)50(62-35-44-25-13-5-14-26-44)48(39-60-33-42-21-9-3-10-22-42)68-57(55)69-51-49(40-61-34-43-23-11-4-12-24-43)67-56(59-2)54(65-38-47-31-19-8-20-32-47)53(51)64-37-46-29-17-7-18-30-46/h3-32,48-57H,33-40H2,1-2H3/t48?,49?,50-,51+,52?,53?,54?,55?,56+,57+/m1/s1.
What are the key properties of [(2S,5R)-2-[(3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
[(2S,5R)-2-[(3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 939.11 g/mol, XLogP of 9.17, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[(3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 135031192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).