[(3R,4S,5R,7S,8R)-4-methoxy-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyl-9-oxo-9-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-5-phenylmethoxynonan-3-yl] benzoate

C40H51NO9 — CID 11093686

IUPAC[(3R,4S,5R,7S,8R)-4-methoxy-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyl-9-oxo-9-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-5-phenylmethoxynonan-3-yl] benzoate
SMILESCOc1ccc(CO[C@@H](C[C@@H](OCc2ccccc2)[C@H](OC)[C@H](OC(=O)c2ccccc2)C(C)C)[C@@H](C)C(=O)N2C(=O)OC[C@H]2C(C)C)cc1
InChIInChI=1S/C40H51NO9/c1-26(2)33-25-49-40(44)41(33)38(42)28(5)34(47-24-30-18-20-32(45-6)21-19-30)22-35(48-23-29-14-10-8-11-15-29)37(46-7)36(27(3)4)50-39(43)31-16-12-9-13-17-31/h8-21,26-28,33-37H,22-25H2,1-7H3/t28-,33+,34+,35-,36-,37+/m1/s1
InChIKeyAUTNUWOOLPZFKH-FYVYTUMLSA-N
MW689.85 g/mol
LogP7.09
Rot. Bonds18

About [(3R,4S,5R,7S,8R)-4-methoxy-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyl-9-oxo-9-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-5-phenylmethoxynonan-3-yl] benzoate

[(3R,4S,5R,7S,8R)-4-methoxy-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyl-9-oxo-9-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-5-phenylmethoxynonan-3-yl] benzoate (PubChem CID 11093686) has the molecular formula C40H51NO9 and a molecular weight of 689.85 g/mol. Its IUPAC name is [(3R,4S,5R,7S,8R)-4-methoxy-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyl-9-oxo-9-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-5-phenylmethoxynonan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S,5R,7S,8R)-4-methoxy-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyl-9-oxo-9-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-5-phenylmethoxynonan-3-yl] benzoate
PubChem CID11093686
Molecular FormulaC40H51NO9
Molecular Weight689.85 g/mol
Exact Mass689.36
IUPAC Name[(3R,4S,5R,7S,8R)-4-methoxy-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyl-9-oxo-9-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-5-phenylmethoxynonan-3-yl] benzoate
SMILESCOc1ccc(CO[C@@H](C[C@@H](OCc2ccccc2)[C@H](OC)[C@H](OC(=O)c2ccccc2)C(C)C)[C@@H](C)C(=O)N2C(=O)OC[C@H]2C(C)C)cc1
InChIInChI=1S/C40H51NO9/c1-26(2)33-25-49-40(44)41(33)38(42)28(5)34(47-24-30-18-20-32(45-6)21-19-30)22-35(48-23-29-14-10-8-11-15-29)37(46-7)36(27(3)4)50-39(43)31-16-12-9-13-17-31/h8-21,26-28,33-37H,22-25H2,1-7H3/t28-,33+,34+,35-,36-,37+/m1/s1
InChIKeyAUTNUWOOLPZFKH-FYVYTUMLSA-N
XLogP7.09
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.85
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(3R,4S,5R,7S,8R)-4-methoxy-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyl-9-oxo-9-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-5-phenylmethoxynonan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,7S,8R)-4-methoxy-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyl-9-oxo-9-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-5-phenylmethoxynonan-3-yl] benzoate?
The IUPAC name of [(3R,4S,5R,7S,8R)-4-methoxy-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyl-9-oxo-9-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-5-phenylmethoxynonan-3-yl] benzoate (CID 11093686) is [(3R,4S,5R,7S,8R)-4-methoxy-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyl-9-oxo-9-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-5-phenylmethoxynonan-3-yl] benzoate.
What is the SMILES notation for [(3R,4S,5R,7S,8R)-4-methoxy-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyl-9-oxo-9-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-5-phenylmethoxynonan-3-yl] benzoate?
The canonical SMILES for [(3R,4S,5R,7S,8R)-4-methoxy-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyl-9-oxo-9-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-5-phenylmethoxynonan-3-yl] benzoate is COc1ccc(CO[C@@H](C[C@@H](OCc2ccccc2)[C@H](OC)[C@H](OC(=O)c2ccccc2)C(C)C)[C@@H](C)C(=O)N2C(=O)OC[C@H]2C(C)C)cc1.
What is the InChIKey of [(3R,4S,5R,7S,8R)-4-methoxy-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyl-9-oxo-9-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-5-phenylmethoxynonan-3-yl] benzoate?
The InChIKey is AUTNUWOOLPZFKH-FYVYTUMLSA-N. The full InChI is InChI=1S/C40H51NO9/c1-26(2)33-25-49-40(44)41(33)38(42)28(5)34(47-24-30-18-20-32(45-6)21-19-30)22-35(48-23-29-14-10-8-11-15-29)37(46-7)36(27(3)4)50-39(43)31-16-12-9-13-17-31/h8-21,26-28,33-37H,22-25H2,1-7H3/t28-,33+,34+,35-,36-,37+/m1/s1.
What are the key properties of [(3R,4S,5R,7S,8R)-4-methoxy-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyl-9-oxo-9-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-5-phenylmethoxynonan-3-yl] benzoate?
[(3R,4S,5R,7S,8R)-4-methoxy-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyl-9-oxo-9-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-5-phenylmethoxynonan-3-yl] benzoate has a molecular weight of 689.85 g/mol, XLogP of 7.09, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,7S,8R)-4-methoxy-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyl-9-oxo-9-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-5-phenylmethoxynonan-3-yl] benzoate is sourced from PubChem (CID 11093686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).