6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

C21H30O2 — CID 628775

IUPAC6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SMILESCOc1cc2c(cc1C(C)C)CCC1C(C)(C)C(=O)CCC21C
InChIInChI=1S/C21H30O2/c1-13(2)15-11-14-7-8-18-20(3,4)19(22)9-10-21(18,5)16(14)12-17(15)23-6/h11-13,18H,7-10H2,1-6H3
InChIKeyAEJKGOPTGKZBGN-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.03
Rot. Bonds2

About 6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one (PubChem CID 628775) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
PubChem CID628775
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SMILESCOc1cc2c(cc1C(C)C)CCC1C(C)(C)C(=O)CCC21C
InChIInChI=1S/C21H30O2/c1-13(2)15-11-14-7-8-18-20(3,4)19(22)9-10-21(18,5)16(14)12-17(15)23-6/h11-13,18H,7-10H2,1-6H3
InChIKeyAEJKGOPTGKZBGN-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one with MolForge

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Related Compounds

(4aR,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 163065985
(4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 23643424
methyl (1R,4aS)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 163520336
(4aS,10aR)-6-hydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 163087625
1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]-2-methylpropan-1-one
CID 127042312
(4aR,10aS)-6-hydroxy-5-methoxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 11808829
(4b,8,8-trimethyl-3-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)oxy-trimethylsilane
CID 91743369
[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] hexadecanoate
CID 118717337
7-methoxy-1,1,4a-trimethyl-6-propan-2-yl-3,9-dihydro-2H-phenanthren-4-one
CID 11012423
benzyl 6-[(4b,8-dimethyl-8-phenylmethoxycarbonyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;6-[(8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 158678126
methyl (1S,4aS,10aR)-7-amino-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14658259
methyl (4aS,10aR)-7-formyl-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 516389

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The IUPAC name of 6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one (CID 628775) is 6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one.
What is the SMILES notation for 6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The canonical SMILES for 6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one is COc1cc2c(cc1C(C)C)CCC1C(C)(C)C(=O)CCC21C.
What is the InChIKey of 6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The InChIKey is AEJKGOPTGKZBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-13(2)15-11-14-7-8-18-20(3,4)19(22)9-10-21(18,5)16(14)12-17(15)23-6/h11-13,18H,7-10H2,1-6H3.
What are the key properties of 6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one has a molecular weight of 314.47 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one is sourced from PubChem (CID 628775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).