3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one

C34H34O6 — CID 158275652

IUPAC3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
SMILESCOc1cc([13CH2]C2COC(=O)C2[13CH2]c2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C34H34O6/c1-36-32-19-26(13-15-30(32)38-21-24-9-5-3-6-10-24)17-28-23-40-34(35)29(28)18-27-14-16-31(33(20-27)37-2)39-22-25-11-7-4-8-12-25/h3-16,19-20,28-29H,17-18,21-23H2,1-2H3/i17+1,18+1
InChIKeyGJONVZSUXWNNKA-VJNPICPZSA-N
MW540.62 g/mol
LogP6.44
Rot. Bonds12

About 3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one

3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one (PubChem CID 158275652) has the molecular formula C34H34O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is 3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one.

Molecular Properties

Compound Name3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
PubChem CID158275652
Molecular FormulaC34H34O6
Molecular Weight540.62 g/mol
Exact Mass540.24
IUPAC Name3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
SMILESCOc1cc([13CH2]C2COC(=O)C2[13CH2]c2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C34H34O6/c1-36-32-19-26(13-15-30(32)38-21-24-9-5-3-6-10-24)17-28-23-40-34(35)29(28)18-27-14-16-31(33(20-27)37-2)39-22-25-11-7-4-8-12-25/h3-16,19-20,28-29H,17-18,21-23H2,1-2H3/i17+1,18+1
InChIKeyGJONVZSUXWNNKA-VJNPICPZSA-N
XLogP6.44
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 71575250
4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 10874437
(3S,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 10993417
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one
CID 140918252
4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158061300
4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]oxolan-2-one
CID 66549178
(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-[[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]methyl]oxolan-2-one
CID 71714363
(3R,4R)-4-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
CID 11131264
3-[[3-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
CID 66549365
4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]oxolan-2-one
CID 66549553
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] N-methyl-N-phenylcarbamate
CID 127043057

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one?
The IUPAC name of 3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one (CID 158275652) is 3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one.
What is the SMILES notation for 3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one?
The canonical SMILES for 3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one is COc1cc([13CH2]C2COC(=O)C2[13CH2]c2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1.
What is the InChIKey of 3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one?
The InChIKey is GJONVZSUXWNNKA-VJNPICPZSA-N. The full InChI is InChI=1S/C34H34O6/c1-36-32-19-26(13-15-30(32)38-21-24-9-5-3-6-10-24)17-28-23-40-34(35)29(28)18-27-14-16-31(33(20-27)37-2)39-22-25-11-7-4-8-12-25/h3-16,19-20,28-29H,17-18,21-23H2,1-2H3/i17+1,18+1.
What are the key properties of 3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one?
3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one has a molecular weight of 540.62 g/mol, XLogP of 6.44, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one is sourced from PubChem (CID 158275652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).