3,6,9-trimethoxy-1,1,7-trimethylphenanthren-2-one

C20H22O4 — CID 14731300

IUPAC3,6,9-trimethoxy-1,1,7-trimethylphenanthren-2-one
SMILESCOC1=Cc2c(cc(OC)c3cc(C)c(OC)cc23)C(C)(C)C1=O
InChIInChI=1S/C20H22O4/c1-11-7-14-12(8-16(11)22-4)13-9-18(24-6)19(21)20(2,3)15(13)10-17(14)23-5/h7-10H,1-6H3
InChIKeySVSYTLDPFSIEJY-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.01
Rot. Bonds3

About 3,6,9-trimethoxy-1,1,7-trimethylphenanthren-2-one

3,6,9-trimethoxy-1,1,7-trimethylphenanthren-2-one (PubChem CID 14731300) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 3,6,9-trimethoxy-1,1,7-trimethylphenanthren-2-one.

Molecular Properties

Compound Name3,6,9-trimethoxy-1,1,7-trimethylphenanthren-2-one
PubChem CID14731300
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name3,6,9-trimethoxy-1,1,7-trimethylphenanthren-2-one
SMILESCOC1=Cc2c(cc(OC)c3cc(C)c(OC)cc23)C(C)(C)C1=O
InChIInChI=1S/C20H22O4/c1-11-7-14-12(8-16(11)22-4)13-9-18(24-6)19(21)20(2,3)15(13)10-17(14)23-5/h7-10H,1-6H3
InChIKeySVSYTLDPFSIEJY-UHFFFAOYSA-N
XLogP4.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6,9-trimethoxy-1,1,7-trimethylphenanthren-2-one?
The IUPAC name of 3,6,9-trimethoxy-1,1,7-trimethylphenanthren-2-one (CID 14731300) is 3,6,9-trimethoxy-1,1,7-trimethylphenanthren-2-one.
What is the SMILES notation for 3,6,9-trimethoxy-1,1,7-trimethylphenanthren-2-one?
The canonical SMILES for 3,6,9-trimethoxy-1,1,7-trimethylphenanthren-2-one is COC1=Cc2c(cc(OC)c3cc(C)c(OC)cc23)C(C)(C)C1=O.
What is the InChIKey of 3,6,9-trimethoxy-1,1,7-trimethylphenanthren-2-one?
The InChIKey is SVSYTLDPFSIEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-11-7-14-12(8-16(11)22-4)13-9-18(24-6)19(21)20(2,3)15(13)10-17(14)23-5/h7-10H,1-6H3.
What are the key properties of 3,6,9-trimethoxy-1,1,7-trimethylphenanthren-2-one?
3,6,9-trimethoxy-1,1,7-trimethylphenanthren-2-one has a molecular weight of 326.39 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9-trimethoxy-1,1,7-trimethylphenanthren-2-one is sourced from PubChem (CID 14731300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).