dimethyl (1S,2R,6R,7S)-6,7-dihydroxy-5,8,11,12-tetraoxotricyclo[5.3.1.12,6]dodeca-3,9-diene-3,10-dicarboxylate

C16H12O10 — CID 10737472

IUPACdimethyl (1S,2R,6R,7S)-6,7-dihydroxy-5,8,11,12-tetraoxotricyclo[5.3.1.12,6]dodeca-3,9-diene-3,10-dicarboxylate
SMILESCOC(=O)C1=CC(=O)[C@]2(O)C(=O)[C@H]1[C@H]1C(=O)[C@]2(O)C(=O)C=C1C(=O)OC
InChIInChI=1S/C16H12O10/c1-25-13(21)5-3-7(17)15(23)11(19)9(5)10-6(14(22)26-2)4-8(18)16(15,24)12(10)20/h3-4,9-10,23-24H,1-2H3/t9-,10+,15+,16-
InChIKeyDKJMZBBALOLTBK-RPCZKNTGSA-N
MW364.26 g/mol
LogP-2.80
Rot. Bonds2

About dimethyl (1S,2R,6R,7S)-6,7-dihydroxy-5,8,11,12-tetraoxotricyclo[5.3.1.12,6]dodeca-3,9-diene-3,10-dicarboxylate

dimethyl (1S,2R,6R,7S)-6,7-dihydroxy-5,8,11,12-tetraoxotricyclo[5.3.1.12,6]dodeca-3,9-diene-3,10-dicarboxylate (PubChem CID 10737472) has the molecular formula C16H12O10 and a molecular weight of 364.26 g/mol. Its IUPAC name is dimethyl (1S,2R,6R,7S)-6,7-dihydroxy-5,8,11,12-tetraoxotricyclo[5.3.1.12,6]dodeca-3,9-diene-3,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,6R,7S)-6,7-dihydroxy-5,8,11,12-tetraoxotricyclo[5.3.1.12,6]dodeca-3,9-diene-3,10-dicarboxylate
PubChem CID10737472
Molecular FormulaC16H12O10
Molecular Weight364.26 g/mol
Exact Mass364.04
IUPAC Namedimethyl (1S,2R,6R,7S)-6,7-dihydroxy-5,8,11,12-tetraoxotricyclo[5.3.1.12,6]dodeca-3,9-diene-3,10-dicarboxylate
SMILESCOC(=O)C1=CC(=O)[C@]2(O)C(=O)[C@H]1[C@H]1C(=O)[C@]2(O)C(=O)C=C1C(=O)OC
InChIInChI=1S/C16H12O10/c1-25-13(21)5-3-7(17)15(23)11(19)9(5)10-6(14(22)26-2)4-8(18)16(15,24)12(10)20/h3-4,9-10,23-24H,1-2H3/t9-,10+,15+,16-
InChIKeyDKJMZBBALOLTBK-RPCZKNTGSA-N
XLogP-2.80
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 5-2.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl (1S,2R,6R,7S)-6,7-dihydroxy-5,8,11,12-tetraoxotricyclo[5.3.1.12,6]dodeca-3,9-diene-3,10-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,6R,7S)-6,7-dihydroxy-5,8,11,12-tetraoxotricyclo[5.3.1.12,6]dodeca-3,9-diene-3,10-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,6R,7S)-6,7-dihydroxy-5,8,11,12-tetraoxotricyclo[5.3.1.12,6]dodeca-3,9-diene-3,10-dicarboxylate (CID 10737472) is dimethyl (1S,2R,6R,7S)-6,7-dihydroxy-5,8,11,12-tetraoxotricyclo[5.3.1.12,6]dodeca-3,9-diene-3,10-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,6R,7S)-6,7-dihydroxy-5,8,11,12-tetraoxotricyclo[5.3.1.12,6]dodeca-3,9-diene-3,10-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,6R,7S)-6,7-dihydroxy-5,8,11,12-tetraoxotricyclo[5.3.1.12,6]dodeca-3,9-diene-3,10-dicarboxylate is COC(=O)C1=CC(=O)[C@]2(O)C(=O)[C@H]1[C@H]1C(=O)[C@]2(O)C(=O)C=C1C(=O)OC.
What is the InChIKey of dimethyl (1S,2R,6R,7S)-6,7-dihydroxy-5,8,11,12-tetraoxotricyclo[5.3.1.12,6]dodeca-3,9-diene-3,10-dicarboxylate?
The InChIKey is DKJMZBBALOLTBK-RPCZKNTGSA-N. The full InChI is InChI=1S/C16H12O10/c1-25-13(21)5-3-7(17)15(23)11(19)9(5)10-6(14(22)26-2)4-8(18)16(15,24)12(10)20/h3-4,9-10,23-24H,1-2H3/t9-,10+,15+,16-.
What are the key properties of dimethyl (1S,2R,6R,7S)-6,7-dihydroxy-5,8,11,12-tetraoxotricyclo[5.3.1.12,6]dodeca-3,9-diene-3,10-dicarboxylate?
dimethyl (1S,2R,6R,7S)-6,7-dihydroxy-5,8,11,12-tetraoxotricyclo[5.3.1.12,6]dodeca-3,9-diene-3,10-dicarboxylate has a molecular weight of 364.26 g/mol, XLogP of -2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,6R,7S)-6,7-dihydroxy-5,8,11,12-tetraoxotricyclo[5.3.1.12,6]dodeca-3,9-diene-3,10-dicarboxylate is sourced from PubChem (CID 10737472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).