7-methoxy-5,5-dimethyl-3,4,4a,6,10,10a-hexahydroanthracen-2-one

C17H22O2 — CID 100952888

IUPAC7-methoxy-5,5-dimethyl-3,4,4a,6,10,10a-hexahydroanthracen-2-one
SMILESCOC1=CC2=CC3=CC(=O)CCC3CC2C(C)(C)C1
InChIInChI=1S/C17H22O2/c1-17(2)10-15(19-3)8-13-6-12-7-14(18)5-4-11(12)9-16(13)17/h6-8,11,16H,4-5,9-10H2,1-3H3
InChIKeyFISJHOZVHYYYRA-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.80
Rot. Bonds1

About 7-methoxy-5,5-dimethyl-3,4,4a,6,10,10a-hexahydroanthracen-2-one

7-methoxy-5,5-dimethyl-3,4,4a,6,10,10a-hexahydroanthracen-2-one (PubChem CID 100952888) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 7-methoxy-5,5-dimethyl-3,4,4a,6,10,10a-hexahydroanthracen-2-one.

Molecular Properties

Compound Name7-methoxy-5,5-dimethyl-3,4,4a,6,10,10a-hexahydroanthracen-2-one
PubChem CID100952888
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name7-methoxy-5,5-dimethyl-3,4,4a,6,10,10a-hexahydroanthracen-2-one
SMILESCOC1=CC2=CC3=CC(=O)CCC3CC2C(C)(C)C1
InChIInChI=1S/C17H22O2/c1-17(2)10-15(19-3)8-13-6-12-7-14(18)5-4-11(12)9-16(13)17/h6-8,11,16H,4-5,9-10H2,1-3H3
InChIKeyFISJHOZVHYYYRA-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-methoxy-5,5-dimethyl-3,4,4a,6,10,10a-hexahydroanthracen-2-one with MolForge

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Related Compounds

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1-cyclopropyl-3-methoxy-2H-pyrrol-5-one
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(4aS,8R)-8-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
CID 98653489
(8S,9S,10R,11S,13S,14S)-11-fluoro-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-5,5-dimethyl-3,4,4a,6,10,10a-hexahydroanthracen-2-one?
The IUPAC name of 7-methoxy-5,5-dimethyl-3,4,4a,6,10,10a-hexahydroanthracen-2-one (CID 100952888) is 7-methoxy-5,5-dimethyl-3,4,4a,6,10,10a-hexahydroanthracen-2-one.
What is the SMILES notation for 7-methoxy-5,5-dimethyl-3,4,4a,6,10,10a-hexahydroanthracen-2-one?
The canonical SMILES for 7-methoxy-5,5-dimethyl-3,4,4a,6,10,10a-hexahydroanthracen-2-one is COC1=CC2=CC3=CC(=O)CCC3CC2C(C)(C)C1.
What is the InChIKey of 7-methoxy-5,5-dimethyl-3,4,4a,6,10,10a-hexahydroanthracen-2-one?
The InChIKey is FISJHOZVHYYYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-17(2)10-15(19-3)8-13-6-12-7-14(18)5-4-11(12)9-16(13)17/h6-8,11,16H,4-5,9-10H2,1-3H3.
What are the key properties of 7-methoxy-5,5-dimethyl-3,4,4a,6,10,10a-hexahydroanthracen-2-one?
7-methoxy-5,5-dimethyl-3,4,4a,6,10,10a-hexahydroanthracen-2-one has a molecular weight of 258.36 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-5,5-dimethyl-3,4,4a,6,10,10a-hexahydroanthracen-2-one is sourced from PubChem (CID 100952888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).