(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one

C23H28O7 — CID 140918252

IUPAC(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one
SMILESCOc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OCCO)c(OC)c2)cc1OC
InChIInChI=1S/C23H28O7/c1-26-19-6-4-15(12-21(19)27-2)10-17-14-30-23(25)18(17)11-16-5-7-20(29-9-8-24)22(13-16)28-3/h4-7,12-13,17-18,24H,8-11,14H2,1-3H3/t17-,18+/m0/s1
InChIKeyOVFBJTQNIRUTSA-ZWKOTPCHSA-N
MW416.47 g/mol
LogP2.66
Rot. Bonds10

About (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one

(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one (PubChem CID 140918252) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one
PubChem CID140918252
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Name(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one
SMILESCOc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OCCO)c(OC)c2)cc1OC
InChIInChI=1S/C23H28O7/c1-26-19-6-4-15(12-21(19)27-2)10-17-14-30-23(25)18(17)11-16-5-7-20(29-9-8-24)22(13-16)28-3/h4-7,12-13,17-18,24H,8-11,14H2,1-3H3/t17-,18+/m0/s1
InChIKeyOVFBJTQNIRUTSA-ZWKOTPCHSA-N
XLogP2.66
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]methyl]oxolan-2-one
CID 71714363
(3S,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 10993417
15-[2-(14-carboxytetradecoxy)-4-[[4-[(3,4-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]phenoxy]pentadecanoic acid
CID 163066909
(3R,4R)-3-[(3-butoxy-4-hydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
CID 71574966
(3R,4R)-3-[[4-[2-(2-chlorophenyl)ethoxy]-3-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
CID 71712431
4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]oxolan-2-one
CID 66549178
3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158275652
4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]oxolan-2-one
CID 66549553
(3S,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 124915494
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;propanoate
CID 131742255
(3R,4R)-3-[[3-[5-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 155531872
(3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 11210543

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one?
The IUPAC name of (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one (CID 140918252) is (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one.
What is the SMILES notation for (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one?
The canonical SMILES for (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one is COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OCCO)c(OC)c2)cc1OC.
What is the InChIKey of (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one?
The InChIKey is OVFBJTQNIRUTSA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H28O7/c1-26-19-6-4-15(12-21(19)27-2)10-17-14-30-23(25)18(17)11-16-5-7-20(29-9-8-24)22(13-16)28-3/h4-7,12-13,17-18,24H,8-11,14H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one?
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one has a molecular weight of 416.47 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one is sourced from PubChem (CID 140918252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).