(4aR)-6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one

C17H20O2 — CID 14865676

IUPAC(4aR)-6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one
SMILESCOc1ccc2c(c1)[C@]1(C)CCC(=O)C(C)=C1CC2
InChIInChI=1S/C17H20O2/c1-11-14-7-5-12-4-6-13(19-3)10-15(12)17(14,2)9-8-16(11)18/h4,6,10H,5,7-9H2,1-3H3/t17-/m1/s1
InChIKeyDUTHEHGODNUBTO-QGZVFWFLSA-N
MW256.34 g/mol
LogP3.58
Rot. Bonds1

About (4aR)-6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one

(4aR)-6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one (PubChem CID 14865676) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is (4aR)-6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aR)-6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one
PubChem CID14865676
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name(4aR)-6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one
SMILESCOc1ccc2c(c1)[C@]1(C)CCC(=O)C(C)=C1CC2
InChIInChI=1S/C17H20O2/c1-11-14-7-5-12-4-6-13(19-3)10-15(12)17(14,2)9-8-16(11)18/h4,6,10H,5,7-9H2,1-3H3/t17-/m1/s1
InChIKeyDUTHEHGODNUBTO-QGZVFWFLSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-methoxy-1,4a-dimethyl-3,4,5,6,11,12-hexahydrochrysen-2-one
CID 626247
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CID 67359240
3-methoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
CID 13096425
ethane;6-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalene
CID 143044836
(1'R,3R)-5-methoxyspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-amine
CID 97048142
5-methoxyspiro[1,2-dihydroindene-3,4'-cyclohex-2-ene]-1'-one
CID 164583642
4-[2-(3-methoxyphenyl)ethenyl]-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione
CID 57205271
5-methoxy-5'-oxospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2'-carboxylic acid
CID 105359776
[6-methoxy-1-(methylamino)-2,3-dihydroinden-1-yl]methanol
CID 79375001
7-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one
CID 157082028
6-methoxy-3,3-dimethyl-1,2-dihydroindene
CID 22152285
(5-methoxy-2',2'-dimethylspiro[1,2-dihydroindene-3,3'-cyclopropane]-1'-yl)methanol
CID 114229925

Frequently Asked Questions

What is the IUPAC name of (4aR)-6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one?
The IUPAC name of (4aR)-6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one (CID 14865676) is (4aR)-6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one.
What is the SMILES notation for (4aR)-6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one?
The canonical SMILES for (4aR)-6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one is COc1ccc2c(c1)[C@]1(C)CCC(=O)C(C)=C1CC2.
What is the InChIKey of (4aR)-6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one?
The InChIKey is DUTHEHGODNUBTO-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H20O2/c1-11-14-7-5-12-4-6-13(19-3)10-15(12)17(14,2)9-8-16(11)18/h4,6,10H,5,7-9H2,1-3H3/t17-/m1/s1.
What are the key properties of (4aR)-6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one?
(4aR)-6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one has a molecular weight of 256.34 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one is sourced from PubChem (CID 14865676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).