[5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C23H28O8 — CID 72743737

IUPAC[5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc(C2OCC(C(=O)c3cc(OC)c(OC)c(OC)c3)C2CO)cc1OC
InChIInChI=1S/C23H28O8/c1-26-17-7-6-13(8-18(17)27-2)22-15(11-24)16(12-31-22)21(25)14-9-19(28-3)23(30-5)20(10-14)29-4/h6-10,15-16,22,24H,11-12H2,1-5H3
InChIKeyQLEYCCSZYVKRKW-UHFFFAOYSA-N
MW432.47 g/mol
LogP2.91
Rot. Bonds9

About [5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 72743737) has the molecular formula C23H28O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is [5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID72743737
Molecular FormulaC23H28O8
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name[5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc(C2OCC(C(=O)c3cc(OC)c(OC)c(OC)c3)C2CO)cc1OC
InChIInChI=1S/C23H28O8/c1-26-17-7-6-13(8-18(17)27-2)22-15(11-24)16(12-31-22)21(25)14-9-19(28-3)23(30-5)20(10-14)29-4/h6-10,15-16,22,24H,11-12H2,1-5H3
InChIKeyQLEYCCSZYVKRKW-UHFFFAOYSA-N
XLogP2.91
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 72743737) is [5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1ccc(C2OCC(C(=O)c3cc(OC)c(OC)c(OC)c3)C2CO)cc1OC.
What is the InChIKey of [5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is QLEYCCSZYVKRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O8/c1-26-17-7-6-13(8-18(17)27-2)22-15(11-24)16(12-31-22)21(25)14-9-19(28-3)23(30-5)20(10-14)29-4/h6-10,15-16,22,24H,11-12H2,1-5H3.
What are the key properties of [5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 432.47 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 72743737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).