(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one

C29H32O6 — CID 71575250

IUPAC(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one
SMILESCCOc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OCc3ccccc3)c(OC)c2)ccc1OC
InChIInChI=1S/C29H32O6/c1-4-33-28-17-21(10-12-25(28)31-2)14-23-19-35-29(30)24(23)15-22-11-13-26(27(16-22)32-3)34-18-20-8-6-5-7-9-20/h5-13,16-17,23-24H,4,14-15,18-19H2,1-3H3/t23-,24+/m0/s1
InChIKeyXXIJMZPIPQNTKM-BJKOFHAPSA-N
MW476.57 g/mol
LogP5.26
Rot. Bonds11

About (3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one

(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one (PubChem CID 71575250) has the molecular formula C29H32O6 and a molecular weight of 476.57 g/mol. Its IUPAC name is (3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one
PubChem CID71575250
Molecular FormulaC29H32O6
Molecular Weight476.57 g/mol
Exact Mass476.22
IUPAC Name(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one
SMILESCCOc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OCc3ccccc3)c(OC)c2)ccc1OC
InChIInChI=1S/C29H32O6/c1-4-33-28-17-21(10-12-25(28)31-2)14-23-19-35-29(30)24(23)15-22-11-13-26(27(16-22)32-3)34-18-20-8-6-5-7-9-20/h5-13,16-17,23-24H,4,14-15,18-19H2,1-3H3/t23-,24+/m0/s1
InChIKeyXXIJMZPIPQNTKM-BJKOFHAPSA-N
XLogP5.26
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158275652
(3S,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 10993417
4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 10874437
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one
CID 140918252
3-[[3-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
CID 66549365
4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]oxolan-2-one
CID 66549178
4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158061300
(3R,4R)-3-[[4-[2-(2-chlorophenyl)ethoxy]-3-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
CID 71712431
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;propanoate
CID 131742255
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]methyl]oxolan-2-one
CID 71714363
4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]oxolan-2-one
CID 66549553
(4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 163648230

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one?
The IUPAC name of (3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one (CID 71575250) is (3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one.
What is the SMILES notation for (3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one?
The canonical SMILES for (3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one is CCOc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OCc3ccccc3)c(OC)c2)ccc1OC.
What is the InChIKey of (3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one?
The InChIKey is XXIJMZPIPQNTKM-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H32O6/c1-4-33-28-17-21(10-12-25(28)31-2)14-23-19-35-29(30)24(23)15-22-11-13-26(27(16-22)32-3)34-18-20-8-6-5-7-9-20/h5-13,16-17,23-24H,4,14-15,18-19H2,1-3H3/t23-,24+/m0/s1.
What are the key properties of (3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one?
(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one has a molecular weight of 476.57 g/mol, XLogP of 5.26, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 71575250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).