4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol

C20H24O4 — CID 10404245

IUPAC4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
SMILESCOc1cc(C[C@H](C)[C@H](C)Cc2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m0/s1
InChIKeyQDDILOVMGWUNGD-UONOGXRCSA-N
MW328.41 g/mol
LogP4.19
Rot. Bonds6

About 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol

4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol (PubChem CID 10404245) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
PubChem CID10404245
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
SMILESCOc1cc(C[C@H](C)[C@H](C)Cc2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m0/s1
InChIKeyQDDILOVMGWUNGD-UONOGXRCSA-N
XLogP4.19
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Eugenol
CID 3314
Safrole
CID 5144
Stiripentol
CID 5311454
(-)-Secoisolariciresinol
CID 65373
Isosafrole
CID 637796
(-)-Arctigenin
CID 64981
4-Propylguaiacol
CID 17739
(-)-Matairesinol
CID 119205
4-Ethylguaiacol
CID 62465
Terameprocol
CID 476861
Piperitol
CID 10247670
Dihydrosafrole
CID 7197

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol?
The IUPAC name of 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol (CID 10404245) is 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol?
The canonical SMILES for 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol is COc1cc(C[C@H](C)[C@H](C)Cc2ccc3c(c2)OCO3)ccc1O.
What is the InChIKey of 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol?
The InChIKey is QDDILOVMGWUNGD-UONOGXRCSA-N. The full InChI is InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol?
4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol has a molecular weight of 328.41 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol is sourced from PubChem (CID 10404245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).