6,12-bis(dimethoxymethyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

C22H32O10 — CID 100948449

IUPAC6,12-bis(dimethoxymethyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILESCOC(OC)C1=CC2C3C(C(C(OC)OC)=CC(=O)C3(OC)OC)C1C(=O)C2(OC)OC
InChIInChI=1S/C22H32O10/c1-25-19(26-2)11-9-13-17-15(16(11)18(24)21(13,29-5)30-6)12(20(27-3)28-4)10-14(23)22(17,31-7)32-8/h9-10,13,15-17,19-20H,1-8H3
InChIKeyRTMUCUXXTCTCQN-UHFFFAOYSA-N
MW456.49 g/mol
LogP0.70
Rot. Bonds10

About 6,12-bis(dimethoxymethyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

6,12-bis(dimethoxymethyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione (PubChem CID 100948449) has the molecular formula C22H32O10 and a molecular weight of 456.49 g/mol. Its IUPAC name is 6,12-bis(dimethoxymethyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione.

Molecular Properties

Compound Name6,12-bis(dimethoxymethyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
PubChem CID100948449
Molecular FormulaC22H32O10
Molecular Weight456.49 g/mol
Exact Mass456.20
IUPAC Name6,12-bis(dimethoxymethyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILESCOC(OC)C1=CC2C3C(C(C(OC)OC)=CC(=O)C3(OC)OC)C1C(=O)C2(OC)OC
InChIInChI=1S/C22H32O10/c1-25-19(26-2)11-9-13-17-15(16(11)18(24)21(13,29-5)30-6)12(20(27-3)28-4)10-14(23)22(17,31-7)32-8/h9-10,13,15-17,19-20H,1-8H3
InChIKeyRTMUCUXXTCTCQN-UHFFFAOYSA-N
XLogP0.70
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,12-bis(dimethoxymethyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The IUPAC name of 6,12-bis(dimethoxymethyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione (CID 100948449) is 6,12-bis(dimethoxymethyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione.
What is the SMILES notation for 6,12-bis(dimethoxymethyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The canonical SMILES for 6,12-bis(dimethoxymethyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione is COC(OC)C1=CC2C3C(C(C(OC)OC)=CC(=O)C3(OC)OC)C1C(=O)C2(OC)OC.
What is the InChIKey of 6,12-bis(dimethoxymethyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The InChIKey is RTMUCUXXTCTCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O10/c1-25-19(26-2)11-9-13-17-15(16(11)18(24)21(13,29-5)30-6)12(20(27-3)28-4)10-14(23)22(17,31-7)32-8/h9-10,13,15-17,19-20H,1-8H3.
What are the key properties of 6,12-bis(dimethoxymethyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
6,12-bis(dimethoxymethyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione has a molecular weight of 456.49 g/mol, XLogP of 0.70, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12-bis(dimethoxymethyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione is sourced from PubChem (CID 100948449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).