3,3,6,6-tetramethyl-9-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyphenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C30H38O9 — CID 123297203

IUPAC3,3,6,6-tetramethyl-9-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyphenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OC2OCC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C30H38O9/c1-29(2)9-18(32)23-20(11-29)39-21-12-30(3,4)10-19(33)24(21)22(23)15-5-7-17(8-6-15)38-28-27(36)26(35)25(34)16(13-31)14-37-28/h5-8,16,22,25-28,31,34-36H,9-14H2,1-4H3
InChIKeyTVHASZYBDMEYNZ-UHFFFAOYSA-N
MW542.63 g/mol
LogP2.51
Rot. Bonds4

About 3,3,6,6-tetramethyl-9-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyphenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

3,3,6,6-tetramethyl-9-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyphenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 123297203) has the molecular formula C30H38O9 and a molecular weight of 542.63 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-9-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyphenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-9-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyphenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID123297203
Molecular FormulaC30H38O9
Molecular Weight542.63 g/mol
Exact Mass542.25
IUPAC Name3,3,6,6-tetramethyl-9-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyphenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OC2OCC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C30H38O9/c1-29(2)9-18(32)23-20(11-29)39-21-12-30(3,4)10-19(33)24(21)22(23)15-5-7-17(8-6-15)38-28-27(36)26(35)25(34)16(13-31)14-37-28/h5-8,16,22,25-28,31,34-36H,9-14H2,1-4H3
InChIKeyTVHASZYBDMEYNZ-UHFFFAOYSA-N
XLogP2.51
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3,3,6,6-tetramethyl-9-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyphenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethyl-9-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyphenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 3,3,6,6-tetramethyl-9-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyphenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 123297203) is 3,3,6,6-tetramethyl-9-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyphenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 3,3,6,6-tetramethyl-9-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyphenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 3,3,6,6-tetramethyl-9-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyphenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OC2OCC(CO)C(O)C(O)C2O)cc1.
What is the InChIKey of 3,3,6,6-tetramethyl-9-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyphenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is TVHASZYBDMEYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O9/c1-29(2)9-18(32)23-20(11-29)39-21-12-30(3,4)10-19(33)24(21)22(23)15-5-7-17(8-6-15)38-28-27(36)26(35)25(34)16(13-31)14-37-28/h5-8,16,22,25-28,31,34-36H,9-14H2,1-4H3.
What are the key properties of 3,3,6,6-tetramethyl-9-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyphenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
3,3,6,6-tetramethyl-9-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyphenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 542.63 g/mol, XLogP of 2.51, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethyl-9-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyphenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 123297203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).