(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid;methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate

C18H22O8 — CID 161188219

IUPAC(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid;methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate
SMILESCOC(=O)[C@]12C=CC=C[C@H]1OC(C)(C)O2.O=C(O)[C@]1(O)C=CC=C[C@H]1O
InChIInChI=1S/C11H14O4.C7H8O4/c1-10(2)14-8-6-4-5-7-11(8,15-10)9(12)13-3;8-5-3-1-2-4-7(5,11)6(9)10/h4-8H,1-3H3;1-5,8,11H,(H,9,10)/t8-,11+;5-,7+/m11/s1
InChIKeyUTJGVAADZQHHFF-YWXSIBRZSA-N
MW366.37 g/mol
LogP0.46
Rot. Bonds2

About (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid;methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate

(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid;methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate (PubChem CID 161188219) has the molecular formula C18H22O8 and a molecular weight of 366.37 g/mol. Its IUPAC name is (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid;methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate.

Molecular Properties

Compound Name(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid;methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate
PubChem CID161188219
Molecular FormulaC18H22O8
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Name(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid;methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate
SMILESCOC(=O)[C@]12C=CC=C[C@H]1OC(C)(C)O2.O=C(O)[C@]1(O)C=CC=C[C@H]1O
InChIInChI=1S/C11H14O4.C7H8O4/c1-10(2)14-8-6-4-5-7-11(8,15-10)9(12)13-3;8-5-3-1-2-4-7(5,11)6(9)10/h4-8H,1-3H3;1-5,8,11H,(H,9,10)/t8-,11+;5-,7+/m11/s1
InChIKeyUTJGVAADZQHHFF-YWXSIBRZSA-N
XLogP0.46
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid;methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate 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

(-)-Idesolide
CID 45142131
dimethyl (1'R,2S,3aR,7aS)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate
CID 11186847
(3As,7ar)-2,2-dimethyl-7ah-benzo[1,3]dioxole-3a-carboxylic acid methyl ester
CID 10584559
(3As,7ar)-2,2-dimethyl-1,3-benzodioxole-3a(7ah)-carboxylic acid
CID 10607916
(4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid
CID 102220969
(3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylic acid;hydrate
CID 139050920
Ethyl 1-ethoxy-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
CID 67768611
Dimethyl 1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate
CID 75097846
methyl (1S,6R)-6-hydroxy-1-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate
CID 90208876
dimethyl (1'S,2R,3aR,7aS)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate
CID 101744342
6-Hydroxy-1-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 139752041
1,6-Diethoxycyclohexa-2,4-diene-1-carboxylic acid
CID 139823771

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid;methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate?
The IUPAC name of (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid;methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate (CID 161188219) is (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid;methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate.
What is the SMILES notation for (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid;methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate?
The canonical SMILES for (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid;methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate is COC(=O)[C@]12C=CC=C[C@H]1OC(C)(C)O2.O=C(O)[C@]1(O)C=CC=C[C@H]1O.
What is the InChIKey of (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid;methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate?
The InChIKey is UTJGVAADZQHHFF-YWXSIBRZSA-N. The full InChI is InChI=1S/C11H14O4.C7H8O4/c1-10(2)14-8-6-4-5-7-11(8,15-10)9(12)13-3;8-5-3-1-2-4-7(5,11)6(9)10/h4-8H,1-3H3;1-5,8,11H,(H,9,10)/t8-,11+;5-,7+/m11/s1.
What are the key properties of (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid;methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate?
(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid;methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid;methyl (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate is sourced from PubChem (CID 161188219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).