3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol

C21H24O6 — CID 14137606

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol
SMILESCOc1ccc(CC2COC(O)C2Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C21H24O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3
InChIKeyVHLUROMCVXTWNM-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.80
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol

3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol (PubChem CID 14137606) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol
PubChem CID14137606
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol
SMILESCOc1ccc(CC2COC(O)C2Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C21H24O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3
InChIKeyVHLUROMCVXTWNM-UHFFFAOYSA-N
XLogP2.80
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol 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

(2S,3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
CID 162990120
acetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol
CID 71402885
3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol;N,N-dimethylethanamine;hydrochloride
CID 68870101
(2S,3R,4R)-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
CID 162911530
5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole
CID 59800034
(3S,4R)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
CID 163066875
5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole
CID 162953579
5-[(3,4-dimethoxyphenyl)methylsulfinylmethyl]-1,3-benzodioxole
CID 10711770
[(2R,3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-propan-2-yloxyoxolan-3-yl]methanol
CID 10957359
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 10916044
(3R,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 14630578
2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid
CID 127034045

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol (CID 14137606) is 3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol is COc1ccc(CC2COC(O)C2Cc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol?
The InChIKey is VHLUROMCVXTWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol?
3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol has a molecular weight of 372.42 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol is sourced from PubChem (CID 14137606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).