[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 3,3-dimethylbutanoate

C27H34O7 — CID 71714075

IUPAC[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 3,3-dimethylbutanoate
SMILESCOc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(=O)CC(C)(C)C)c(OC)c2)cc1OC
InChIInChI=1S/C27H34O7/c1-27(2,3)15-25(28)34-22-10-8-18(14-24(22)32-6)12-20-19(16-33-26(20)29)11-17-7-9-21(30-4)23(13-17)31-5/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20+/m0/s1
InChIKeySIMKZPNXWMYRGX-VQTJNVASSA-N
MW470.56 g/mol
LogP4.63
Rot. Bonds9

About [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 3,3-dimethylbutanoate

[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 3,3-dimethylbutanoate (PubChem CID 71714075) has the molecular formula C27H34O7 and a molecular weight of 470.56 g/mol. Its IUPAC name is [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 3,3-dimethylbutanoate
PubChem CID71714075
Molecular FormulaC27H34O7
Molecular Weight470.56 g/mol
Exact Mass470.23
IUPAC Name[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 3,3-dimethylbutanoate
SMILESCOc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(=O)CC(C)(C)C)c(OC)c2)cc1OC
InChIInChI=1S/C27H34O7/c1-27(2,3)15-25(28)34-22-10-8-18(14-24(22)32-6)12-20-19(16-33-26(20)29)11-17-7-9-21(30-4)23(13-17)31-5/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20+/m0/s1
InChIKeySIMKZPNXWMYRGX-VQTJNVASSA-N
XLogP4.63
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 10993417
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 71714216
(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
4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]oxolan-2-one
CID 66549178
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 71512507
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]oxyphenyl]methyl]oxolan-2-one
CID 132536089
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one
CID 140918252
(3R,4R)-3,4-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-2-one
CID 11633104
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] N-methyl-N-phenylcarbamate
CID 127043057
4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 163046461
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;propanoate
CID 131742255
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] (3R)-3-aminopyrrolidine-1-carboxylate
CID 71512726

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 3,3-dimethylbutanoate?
The IUPAC name of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 3,3-dimethylbutanoate (CID 71714075) is [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 3,3-dimethylbutanoate?
The canonical SMILES for [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 3,3-dimethylbutanoate is COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(=O)CC(C)(C)C)c(OC)c2)cc1OC.
What is the InChIKey of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 3,3-dimethylbutanoate?
The InChIKey is SIMKZPNXWMYRGX-VQTJNVASSA-N. The full InChI is InChI=1S/C27H34O7/c1-27(2,3)15-25(28)34-22-10-8-18(14-24(22)32-6)12-20-19(16-33-26(20)29)11-17-7-9-21(30-4)23(13-17)31-5/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20+/m0/s1.
What are the key properties of [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 3,3-dimethylbutanoate?
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 3,3-dimethylbutanoate has a molecular weight of 470.56 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 71714075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).