3,3,6,6-tetramethyl-9-[4-[(2-methylsulfonylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C31H34O6S — CID 118737397

IUPAC3,3,6,6-tetramethyl-9-[4-[(2-methylsulfonylphenyl)methoxy]phenyl]-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(OCc2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C31H34O6S/c1-30(2)14-22(32)28-24(16-30)37-25-17-31(3,4)15-23(33)29(25)27(28)19-10-12-21(13-11-19)36-18-20-8-6-7-9-26(20)38(5,34)35/h6-13,27H,14-18H2,1-5H3
InChIKeyXFHWMKIVZXRZNC-UHFFFAOYSA-N
MW534.67 g/mol
LogP6.07
Rot. Bonds5

About 3,3,6,6-tetramethyl-9-[4-[(2-methylsulfonylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

3,3,6,6-tetramethyl-9-[4-[(2-methylsulfonylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 118737397) has the molecular formula C31H34O6S and a molecular weight of 534.67 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-9-[4-[(2-methylsulfonylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-9-[4-[(2-methylsulfonylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID118737397
Molecular FormulaC31H34O6S
Molecular Weight534.67 g/mol
Exact Mass534.21
IUPAC Name3,3,6,6-tetramethyl-9-[4-[(2-methylsulfonylphenyl)methoxy]phenyl]-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(OCc2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C31H34O6S/c1-30(2)14-22(32)28-24(16-30)37-25-17-31(3,4)15-23(33)29(25)27(28)19-10-12-21(13-11-19)36-18-20-8-6-7-9-26(20)38(5,34)35/h6-13,27H,14-18H2,1-5H3
InChIKeyXFHWMKIVZXRZNC-UHFFFAOYSA-N
XLogP6.07
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 56.07
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-[4-[(2-methylsulfonylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 3,3,6,6-tetramethyl-9-[4-[(2-methylsulfonylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 118737397) is 3,3,6,6-tetramethyl-9-[4-[(2-methylsulfonylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 3,3,6,6-tetramethyl-9-[4-[(2-methylsulfonylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 3,3,6,6-tetramethyl-9-[4-[(2-methylsulfonylphenyl)methoxy]phenyl]-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(OCc2ccccc2S(C)(=O)=O)cc1.
What is the InChIKey of 3,3,6,6-tetramethyl-9-[4-[(2-methylsulfonylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is XFHWMKIVZXRZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O6S/c1-30(2)14-22(32)28-24(16-30)37-25-17-31(3,4)15-23(33)29(25)27(28)19-10-12-21(13-11-19)36-18-20-8-6-7-9-26(20)38(5,34)35/h6-13,27H,14-18H2,1-5H3.
What are the key properties of 3,3,6,6-tetramethyl-9-[4-[(2-methylsulfonylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
3,3,6,6-tetramethyl-9-[4-[(2-methylsulfonylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 534.67 g/mol, XLogP of 6.07, 5 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-[4-[(2-methylsulfonylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 118737397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).