(7S)-5,7,9-trimethyl-6,7-dihydro-5H-1,4,8-benzotrioxecin-3-one

C14H18O4 — CID 102088243

IUPAC(7S)-5,7,9-trimethyl-6,7-dihydro-5H-1,4,8-benzotrioxecin-3-one
SMILESCc1cccc2c1O[C@@H](C)CC(C)OC(=O)CO2
InChIInChI=1S/C14H18O4/c1-9-5-4-6-12-14(9)18-11(3)7-10(2)17-13(15)8-16-12/h4-6,10-11H,7-8H2,1-3H3/t10?,11-/m0/s1
InChIKeyCZUJLYZSORRSIU-DTIOYNMSSA-N
MW250.29 g/mol
LogP2.48
Rot. Bonds

About (7S)-5,7,9-trimethyl-6,7-dihydro-5H-1,4,8-benzotrioxecin-3-one

(7S)-5,7,9-trimethyl-6,7-dihydro-5H-1,4,8-benzotrioxecin-3-one (PubChem CID 102088243) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (7S)-5,7,9-trimethyl-6,7-dihydro-5H-1,4,8-benzotrioxecin-3-one.

Molecular Properties

Compound Name(7S)-5,7,9-trimethyl-6,7-dihydro-5H-1,4,8-benzotrioxecin-3-one
PubChem CID102088243
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(7S)-5,7,9-trimethyl-6,7-dihydro-5H-1,4,8-benzotrioxecin-3-one
SMILESCc1cccc2c1O[C@@H](C)CC(C)OC(=O)CO2
InChIInChI=1S/C14H18O4/c1-9-5-4-6-12-14(9)18-11(3)7-10(2)17-13(15)8-16-12/h4-6,10-11H,7-8H2,1-3H3/t10?,11-/m0/s1
InChIKeyCZUJLYZSORRSIU-DTIOYNMSSA-N
XLogP2.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-5,7,9-trimethyl-6,7-dihydro-5H-1,4,8-benzotrioxecin-3-one?
The IUPAC name of (7S)-5,7,9-trimethyl-6,7-dihydro-5H-1,4,8-benzotrioxecin-3-one (CID 102088243) is (7S)-5,7,9-trimethyl-6,7-dihydro-5H-1,4,8-benzotrioxecin-3-one.
What is the SMILES notation for (7S)-5,7,9-trimethyl-6,7-dihydro-5H-1,4,8-benzotrioxecin-3-one?
The canonical SMILES for (7S)-5,7,9-trimethyl-6,7-dihydro-5H-1,4,8-benzotrioxecin-3-one is Cc1cccc2c1O[C@@H](C)CC(C)OC(=O)CO2.
What is the InChIKey of (7S)-5,7,9-trimethyl-6,7-dihydro-5H-1,4,8-benzotrioxecin-3-one?
The InChIKey is CZUJLYZSORRSIU-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H18O4/c1-9-5-4-6-12-14(9)18-11(3)7-10(2)17-13(15)8-16-12/h4-6,10-11H,7-8H2,1-3H3/t10?,11-/m0/s1.
What are the key properties of (7S)-5,7,9-trimethyl-6,7-dihydro-5H-1,4,8-benzotrioxecin-3-one?
(7S)-5,7,9-trimethyl-6,7-dihydro-5H-1,4,8-benzotrioxecin-3-one has a molecular weight of 250.29 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5,7,9-trimethyl-6,7-dihydro-5H-1,4,8-benzotrioxecin-3-one is sourced from PubChem (CID 102088243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).