4-[[(3aR,9bR)-7-hydroxy-2,2-dimethyl-4,9b-dihydro-[1,3]dioxolo[4,5-c]chromen-3a-yl]methyl]benzene-1,2-diol

C19H20O6 — CID 162878205

IUPAC4-[[(3aR,9bR)-7-hydroxy-2,2-dimethyl-4,9b-dihydro-[1,3]dioxolo[4,5-c]chromen-3a-yl]methyl]benzene-1,2-diol
SMILESCC1(C)O[C@@H]2c3ccc(O)cc3OC[C@@]2(Cc2ccc(O)c(O)c2)O1
InChIInChI=1S/C19H20O6/c1-18(2)24-17-13-5-4-12(20)8-16(13)23-10-19(17,25-18)9-11-3-6-14(21)15(22)7-11/h3-8,17,20-22H,9-10H2,1-2H3/t17-,19-/m1/s1
InChIKeyRLPKXRROWWXWLU-IEBWSBKVSA-N
MW344.36 g/mol
LogP3.00
Rot. Bonds2

About 4-[[(3aR,9bR)-7-hydroxy-2,2-dimethyl-4,9b-dihydro-[1,3]dioxolo[4,5-c]chromen-3a-yl]methyl]benzene-1,2-diol

4-[[(3aR,9bR)-7-hydroxy-2,2-dimethyl-4,9b-dihydro-[1,3]dioxolo[4,5-c]chromen-3a-yl]methyl]benzene-1,2-diol (PubChem CID 162878205) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is 4-[[(3aR,9bR)-7-hydroxy-2,2-dimethyl-4,9b-dihydro-[1,3]dioxolo[4,5-c]chromen-3a-yl]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[(3aR,9bR)-7-hydroxy-2,2-dimethyl-4,9b-dihydro-[1,3]dioxolo[4,5-c]chromen-3a-yl]methyl]benzene-1,2-diol
PubChem CID162878205
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name4-[[(3aR,9bR)-7-hydroxy-2,2-dimethyl-4,9b-dihydro-[1,3]dioxolo[4,5-c]chromen-3a-yl]methyl]benzene-1,2-diol
SMILESCC1(C)O[C@@H]2c3ccc(O)cc3OC[C@@]2(Cc2ccc(O)c(O)c2)O1
InChIInChI=1S/C19H20O6/c1-18(2)24-17-13-5-4-12(20)8-16(13)23-10-19(17,25-18)9-11-3-6-14(21)15(22)7-11/h3-8,17,20-22H,9-10H2,1-2H3/t17-,19-/m1/s1
InChIKeyRLPKXRROWWXWLU-IEBWSBKVSA-N
XLogP3.00
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[[(3aR,9bR)-7-hydroxy-2,2-dimethyl-4,9b-dihydro-[1,3]dioxolo[4,5-c]chromen-3a-yl]methyl]benzene-1,2-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,9bR)-7-hydroxy-2,2-dimethyl-4,9b-dihydro-[1,3]dioxolo[4,5-c]chromen-3a-yl]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[(3aR,9bR)-7-hydroxy-2,2-dimethyl-4,9b-dihydro-[1,3]dioxolo[4,5-c]chromen-3a-yl]methyl]benzene-1,2-diol (CID 162878205) is 4-[[(3aR,9bR)-7-hydroxy-2,2-dimethyl-4,9b-dihydro-[1,3]dioxolo[4,5-c]chromen-3a-yl]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[(3aR,9bR)-7-hydroxy-2,2-dimethyl-4,9b-dihydro-[1,3]dioxolo[4,5-c]chromen-3a-yl]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[(3aR,9bR)-7-hydroxy-2,2-dimethyl-4,9b-dihydro-[1,3]dioxolo[4,5-c]chromen-3a-yl]methyl]benzene-1,2-diol is CC1(C)O[C@@H]2c3ccc(O)cc3OC[C@@]2(Cc2ccc(O)c(O)c2)O1.
What is the InChIKey of 4-[[(3aR,9bR)-7-hydroxy-2,2-dimethyl-4,9b-dihydro-[1,3]dioxolo[4,5-c]chromen-3a-yl]methyl]benzene-1,2-diol?
The InChIKey is RLPKXRROWWXWLU-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H20O6/c1-18(2)24-17-13-5-4-12(20)8-16(13)23-10-19(17,25-18)9-11-3-6-14(21)15(22)7-11/h3-8,17,20-22H,9-10H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of 4-[[(3aR,9bR)-7-hydroxy-2,2-dimethyl-4,9b-dihydro-[1,3]dioxolo[4,5-c]chromen-3a-yl]methyl]benzene-1,2-diol?
4-[[(3aR,9bR)-7-hydroxy-2,2-dimethyl-4,9b-dihydro-[1,3]dioxolo[4,5-c]chromen-3a-yl]methyl]benzene-1,2-diol has a molecular weight of 344.36 g/mol, XLogP of 3.00, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,9bR)-7-hydroxy-2,2-dimethyl-4,9b-dihydro-[1,3]dioxolo[4,5-c]chromen-3a-yl]methyl]benzene-1,2-diol is sourced from PubChem (CID 162878205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).