8-methoxy-1,4a-dimethyl-3,4,5,6,11,12-hexahydrochrysen-2-one

C21H24O2 — CID 626247

IUPAC8-methoxy-1,4a-dimethyl-3,4,5,6,11,12-hexahydrochrysen-2-one
SMILESCOc1ccc2c(c1)CCC1=C2CCC2=C(C)C(=O)CCC21C
InChIInChI=1S/C21H24O2/c1-13-18-9-7-17-16-6-5-15(23-3)12-14(16)4-8-19(17)21(18,2)11-10-20(13)22/h5-6,12H,4,7-11H2,1-3H3
InChIKeyUEJMTFMZPQHESO-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.87
Rot. Bonds1

About 8-methoxy-1,4a-dimethyl-3,4,5,6,11,12-hexahydrochrysen-2-one

8-methoxy-1,4a-dimethyl-3,4,5,6,11,12-hexahydrochrysen-2-one (PubChem CID 626247) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 8-methoxy-1,4a-dimethyl-3,4,5,6,11,12-hexahydrochrysen-2-one.

Molecular Properties

Compound Name8-methoxy-1,4a-dimethyl-3,4,5,6,11,12-hexahydrochrysen-2-one
PubChem CID626247
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name8-methoxy-1,4a-dimethyl-3,4,5,6,11,12-hexahydrochrysen-2-one
SMILESCOc1ccc2c(c1)CCC1=C2CCC2=C(C)C(=O)CCC21C
InChIInChI=1S/C21H24O2/c1-13-18-9-7-17-16-6-5-15(23-3)12-14(16)4-8-19(17)21(18,2)11-10-20(13)22/h5-6,12H,4,7-11H2,1-3H3
InChIKeyUEJMTFMZPQHESO-UHFFFAOYSA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 14865676
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7-methoxy-3,4,9,10-tetrahydro-2H-phenanthren-1-one
CID 615098
[(1R,13S,14S)-7-methoxy-1,14-dimethyl-17-oxo-14-tetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraenyl] acetate
CID 98504570
7-methoxy-9,10-dihydrophenanthrene-1,4-dione
CID 23251755
6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 14112
(13R)-13-ethyl-3-methoxy-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one
CID 40572070
(13R,14S)-3-methoxy-13-propan-2-yl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54537119
[(2S,4S,6R,7S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraenyl] acetate
CID 15454765
[6-methoxy-2-(3-methoxyphenyl)-3,4-dihydronaphthalen-1-yl] acetate
CID 12972206
3-methoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
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5-(6-methoxy-2,3-dihydroinden-1-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 44550512

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1,4a-dimethyl-3,4,5,6,11,12-hexahydrochrysen-2-one?
The IUPAC name of 8-methoxy-1,4a-dimethyl-3,4,5,6,11,12-hexahydrochrysen-2-one (CID 626247) is 8-methoxy-1,4a-dimethyl-3,4,5,6,11,12-hexahydrochrysen-2-one.
What is the SMILES notation for 8-methoxy-1,4a-dimethyl-3,4,5,6,11,12-hexahydrochrysen-2-one?
The canonical SMILES for 8-methoxy-1,4a-dimethyl-3,4,5,6,11,12-hexahydrochrysen-2-one is COc1ccc2c(c1)CCC1=C2CCC2=C(C)C(=O)CCC21C.
What is the InChIKey of 8-methoxy-1,4a-dimethyl-3,4,5,6,11,12-hexahydrochrysen-2-one?
The InChIKey is UEJMTFMZPQHESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2/c1-13-18-9-7-17-16-6-5-15(23-3)12-14(16)4-8-19(17)21(18,2)11-10-20(13)22/h5-6,12H,4,7-11H2,1-3H3.
What are the key properties of 8-methoxy-1,4a-dimethyl-3,4,5,6,11,12-hexahydrochrysen-2-one?
8-methoxy-1,4a-dimethyl-3,4,5,6,11,12-hexahydrochrysen-2-one has a molecular weight of 308.42 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1,4a-dimethyl-3,4,5,6,11,12-hexahydrochrysen-2-one is sourced from PubChem (CID 626247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).