2-[2-methoxy-4-[(2S,3R,4R,5S)-5-[3-methoxy-4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]-3,4-dimethyloxolan-2-yl]phenoxy]-1-phenylpropan-1-one

C38H40O7 — CID 122216901

IUPAC2-[2-methoxy-4-[(2S,3R,4R,5S)-5-[3-methoxy-4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]-3,4-dimethyloxolan-2-yl]phenoxy]-1-phenylpropan-1-one
SMILESCOc1cc([C@H]2O[C@H](c3ccc(OC(C)C(=O)c4ccccc4)c(OC)c3)[C@H](C)[C@H]2C)ccc1OC(C)C(=O)c1ccccc1
InChIInChI=1S/C38H40O7/c1-23-24(2)38(30-18-20-32(34(22-30)42-6)44-26(4)36(40)28-15-11-8-12-16-28)45-37(23)29-17-19-31(33(21-29)41-5)43-25(3)35(39)27-13-9-7-10-14-27/h7-26,37-38H,1-6H3/t23-,24-,25?,26?,37+,38+/m1/s1
InChIKeyDOHJEWQMMKPCDY-IDAFUAJVSA-N
MW608.73 g/mol
LogP8.09
Rot. Bonds12

About 2-[2-methoxy-4-[(2S,3R,4R,5S)-5-[3-methoxy-4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]-3,4-dimethyloxolan-2-yl]phenoxy]-1-phenylpropan-1-one

2-[2-methoxy-4-[(2S,3R,4R,5S)-5-[3-methoxy-4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]-3,4-dimethyloxolan-2-yl]phenoxy]-1-phenylpropan-1-one (PubChem CID 122216901) has the molecular formula C38H40O7 and a molecular weight of 608.73 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(2S,3R,4R,5S)-5-[3-methoxy-4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]-3,4-dimethyloxolan-2-yl]phenoxy]-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-[2-methoxy-4-[(2S,3R,4R,5S)-5-[3-methoxy-4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]-3,4-dimethyloxolan-2-yl]phenoxy]-1-phenylpropan-1-one
PubChem CID122216901
Molecular FormulaC38H40O7
Molecular Weight608.73 g/mol
Exact Mass608.28
IUPAC Name2-[2-methoxy-4-[(2S,3R,4R,5S)-5-[3-methoxy-4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]-3,4-dimethyloxolan-2-yl]phenoxy]-1-phenylpropan-1-one
SMILESCOc1cc([C@H]2O[C@H](c3ccc(OC(C)C(=O)c4ccccc4)c(OC)c3)[C@H](C)[C@H]2C)ccc1OC(C)C(=O)c1ccccc1
InChIInChI=1S/C38H40O7/c1-23-24(2)38(30-18-20-32(34(22-30)42-6)44-26(4)36(40)28-15-11-8-12-16-28)45-37(23)29-17-19-31(33(21-29)41-5)43-25(3)35(39)27-13-9-7-10-14-27/h7-26,37-38H,1-6H3/t23-,24-,25?,26?,37+,38+/m1/s1
InChIKeyDOHJEWQMMKPCDY-IDAFUAJVSA-N
XLogP8.09
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-methoxy-4-[(2S,3R,4R,5S)-5-[3-methoxy-4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]-3,4-dimethyloxolan-2-yl]phenoxy]-1-phenylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(2S,3R,4R,5S)-5-[3-methoxy-4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]-3,4-dimethyloxolan-2-yl]phenoxy]-1-phenylpropan-1-one?
The IUPAC name of 2-[2-methoxy-4-[(2S,3R,4R,5S)-5-[3-methoxy-4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]-3,4-dimethyloxolan-2-yl]phenoxy]-1-phenylpropan-1-one (CID 122216901) is 2-[2-methoxy-4-[(2S,3R,4R,5S)-5-[3-methoxy-4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]-3,4-dimethyloxolan-2-yl]phenoxy]-1-phenylpropan-1-one.
What is the SMILES notation for 2-[2-methoxy-4-[(2S,3R,4R,5S)-5-[3-methoxy-4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]-3,4-dimethyloxolan-2-yl]phenoxy]-1-phenylpropan-1-one?
The canonical SMILES for 2-[2-methoxy-4-[(2S,3R,4R,5S)-5-[3-methoxy-4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]-3,4-dimethyloxolan-2-yl]phenoxy]-1-phenylpropan-1-one is COc1cc([C@H]2O[C@H](c3ccc(OC(C)C(=O)c4ccccc4)c(OC)c3)[C@H](C)[C@H]2C)ccc1OC(C)C(=O)c1ccccc1.
What is the InChIKey of 2-[2-methoxy-4-[(2S,3R,4R,5S)-5-[3-methoxy-4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]-3,4-dimethyloxolan-2-yl]phenoxy]-1-phenylpropan-1-one?
The InChIKey is DOHJEWQMMKPCDY-IDAFUAJVSA-N. The full InChI is InChI=1S/C38H40O7/c1-23-24(2)38(30-18-20-32(34(22-30)42-6)44-26(4)36(40)28-15-11-8-12-16-28)45-37(23)29-17-19-31(33(21-29)41-5)43-25(3)35(39)27-13-9-7-10-14-27/h7-26,37-38H,1-6H3/t23-,24-,25?,26?,37+,38+/m1/s1.
What are the key properties of 2-[2-methoxy-4-[(2S,3R,4R,5S)-5-[3-methoxy-4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]-3,4-dimethyloxolan-2-yl]phenoxy]-1-phenylpropan-1-one?
2-[2-methoxy-4-[(2S,3R,4R,5S)-5-[3-methoxy-4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]-3,4-dimethyloxolan-2-yl]phenoxy]-1-phenylpropan-1-one has a molecular weight of 608.73 g/mol, XLogP of 8.09, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(2S,3R,4R,5S)-5-[3-methoxy-4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]-3,4-dimethyloxolan-2-yl]phenoxy]-1-phenylpropan-1-one is sourced from PubChem (CID 122216901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).