3,3,6,6-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C26H32O6 — CID 1102876

IUPAC3,3,6,6-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC
InChIInChI=1S/C26H32O6/c1-25(2)10-15(27)22-19(12-25)32-20-13-26(3,4)11-16(28)23(20)21(22)14-8-17(29-5)24(31-7)18(9-14)30-6/h8-9,21H,10-13H2,1-7H3
InChIKeyAIBNFGHSFKHUIF-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.11
Rot. Bonds4

About 3,3,6,6-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

3,3,6,6-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 1102876) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID1102876
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name3,3,6,6-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC
InChIInChI=1S/C26H32O6/c1-25(2)10-15(27)22-19(12-25)32-20-13-26(3,4)11-16(28)23(20)21(22)14-8-17(29-5)24(31-7)18(9-14)30-6/h8-9,21H,10-13H2,1-7H3
InChIKeyAIBNFGHSFKHUIF-UHFFFAOYSA-N
XLogP5.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 3,3,6,6-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 1102876) is 3,3,6,6-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 3,3,6,6-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 3,3,6,6-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC.
What is the InChIKey of 3,3,6,6-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is AIBNFGHSFKHUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O6/c1-25(2)10-15(27)22-19(12-25)32-20-13-26(3,4)11-16(28)23(20)21(22)14-8-17(29-5)24(31-7)18(9-14)30-6/h8-9,21H,10-13H2,1-7H3.
What are the key properties of 3,3,6,6-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
3,3,6,6-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 440.54 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 1102876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).