(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]oxyphenyl]methyl]oxolan-2-one

C27H35NO7 — CID 132536089

IUPAC(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]oxyphenyl]methyl]oxolan-2-one
SMILESCOc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(ON[C@H](C(C)=O)C(C)C)c(OC)c2)cc1OC
InChIInChI=1S/C27H35NO7/c1-16(2)26(17(3)29)28-35-23-10-8-19(14-25(23)33-6)12-21-20(15-34-27(21)30)11-18-7-9-22(31-4)24(13-18)32-5/h7-10,13-14,16,20-21,26,28H,11-12,15H2,1-6H3/t20-,21+,26-/m0/s1
InChIKeyKBLWYWQWYSLTAU-UZINWLIJSA-N
MW485.58 g/mol
LogP3.78
Rot. Bonds12

About (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]oxyphenyl]methyl]oxolan-2-one

(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]oxyphenyl]methyl]oxolan-2-one (PubChem CID 132536089) has the molecular formula C27H35NO7 and a molecular weight of 485.58 g/mol. Its IUPAC name is (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]oxyphenyl]methyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]oxyphenyl]methyl]oxolan-2-one
PubChem CID132536089
Molecular FormulaC27H35NO7
Molecular Weight485.58 g/mol
Exact Mass485.24
IUPAC Name(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]oxyphenyl]methyl]oxolan-2-one
SMILESCOc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(ON[C@H](C(C)=O)C(C)C)c(OC)c2)cc1OC
InChIInChI=1S/C27H35NO7/c1-16(2)26(17(3)29)28-35-23-10-8-19(14-25(23)33-6)12-21-20(15-34-27(21)30)11-18-7-9-22(31-4)24(13-18)32-5/h7-10,13-14,16,20-21,26,28H,11-12,15H2,1-6H3/t20-,21+,26-/m0/s1
InChIKeyKBLWYWQWYSLTAU-UZINWLIJSA-N
XLogP3.78
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]oxyphenyl]methyl]oxolan-2-one with MolForge

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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
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 3,3-dimethylbutanoate
CID 71714075
4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]oxolan-2-one
CID 66549178
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one
CID 140918252
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;propanoate
CID 131742255
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-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 71512507
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] N-methyl-N-phenylcarbamate
CID 127043057
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]methyl]oxolan-2-one
CID 71714363
(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-[[3-methoxy-4-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]oxyphenyl]methyl]oxolan-2-one?
The IUPAC name of (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) is (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]oxyphenyl]methyl]oxolan-2-one.
What is the SMILES notation for (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]oxyphenyl]methyl]oxolan-2-one?
The canonical SMILES for (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]oxyphenyl]methyl]oxolan-2-one is COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(ON[C@H](C(C)=O)C(C)C)c(OC)c2)cc1OC.
What is the InChIKey of (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]oxyphenyl]methyl]oxolan-2-one?
The InChIKey is KBLWYWQWYSLTAU-UZINWLIJSA-N. The full InChI is InChI=1S/C27H35NO7/c1-16(2)26(17(3)29)28-35-23-10-8-19(14-25(23)33-6)12-21-20(15-34-27(21)30)11-18-7-9-22(31-4)24(13-18)32-5/h7-10,13-14,16,20-21,26,28H,11-12,15H2,1-6H3/t20-,21+,26-/m0/s1.
What are the key properties of (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]oxyphenyl]methyl]oxolan-2-one?
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]oxyphenyl]methyl]oxolan-2-one has a molecular weight of 485.58 g/mol, XLogP of 3.78, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]oxyphenyl]methyl]oxolan-2-one is sourced from PubChem (CID 132536089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).