dimethyl (1'R,2S,3aR,7aS)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate

C16H20O8 — CID 11186847

IUPACdimethyl (1'R,2S,3aR,7aS)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate
SMILESCOC(=O)[C@@]12C=CCC[C@]1(O)O[C@]1(CCC=C[C@]1(O)C(=O)OC)O2
InChIInChI=1S/C16H20O8/c1-21-11(17)13(19)7-3-6-10-16(13)23-14(12(18)22-2)8-4-5-9-15(14,20)24-16/h3-4,7-8,19-20H,5-6,9-10H2,1-2H3/t13-,14-,15-,16-/m0/s1
InChIKeyCMWOPTLOKFKJEC-VGWMRTNUSA-N
MW340.33 g/mol
LogP-0.07
Rot. Bonds2

About dimethyl (1'R,2S,3aR,7aS)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate

dimethyl (1'R,2S,3aR,7aS)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate (PubChem CID 11186847) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is dimethyl (1'R,2S,3aR,7aS)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1'R,2S,3aR,7aS)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate
PubChem CID11186847
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Namedimethyl (1'R,2S,3aR,7aS)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate
SMILESCOC(=O)[C@@]12C=CCC[C@]1(O)O[C@]1(CCC=C[C@]1(O)C(=O)OC)O2
InChIInChI=1S/C16H20O8/c1-21-11(17)13(19)7-3-6-10-16(13)23-14(12(18)22-2)8-4-5-9-15(14,20)24-16/h3-4,7-8,19-20H,5-6,9-10H2,1-2H3/t13-,14-,15-,16-/m0/s1
InChIKeyCMWOPTLOKFKJEC-VGWMRTNUSA-N
XLogP-0.07
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (1'R,2S,3aR,7aS)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate 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
(E)-7-((4S,5R)-5-((S)-sec-butyl)-4-(methoxycarbonyl)-2-oxo-1,3-dioxolan-4-yl)-4-methylenehept-6-enoic acid
CID 165368367
ethyl (3aS,4S,7aS)-4-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
CID 70952284
ethyl (3aS,4S,7aS)-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
CID 70952286
ethyl (3aS,4S,7aS)-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
CID 70952316
Dimethyl 1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate
CID 75097846
ethyl (3aS,4S,7R,7aS)-4-hydroxy-2,2,7-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
CID 90136818
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
(3aR)-2,2-dimethyl-5,6-dihydro-4H-1,3-benzodioxole-3a-carboxylic acid
CID 135363167
(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
methyl (3aS,7aS)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
CID 10514411
methyl (3aS,4R,5R,7aR)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate
CID 11276593

Frequently Asked Questions

What is the IUPAC name of dimethyl (1'R,2S,3aR,7aS)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate?
The IUPAC name of 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) is dimethyl (1'R,2S,3aR,7aS)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate.
What is the SMILES notation for dimethyl (1'R,2S,3aR,7aS)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate?
The canonical SMILES for dimethyl (1'R,2S,3aR,7aS)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate is COC(=O)[C@@]12C=CCC[C@]1(O)O[C@]1(CCC=C[C@]1(O)C(=O)OC)O2.
What is the InChIKey of dimethyl (1'R,2S,3aR,7aS)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate?
The InChIKey is CMWOPTLOKFKJEC-VGWMRTNUSA-N. The full InChI is InChI=1S/C16H20O8/c1-21-11(17)13(19)7-3-6-10-16(13)23-14(12(18)22-2)8-4-5-9-15(14,20)24-16/h3-4,7-8,19-20H,5-6,9-10H2,1-2H3/t13-,14-,15-,16-/m0/s1.
What are the key properties of dimethyl (1'R,2S,3aR,7aS)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate?
dimethyl (1'R,2S,3aR,7aS)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate has a molecular weight of 340.33 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1'R,2S,3aR,7aS)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate is sourced from PubChem (CID 11186847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).