(4aS)-8-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene

C18H26O — CID 14167541

IUPAC(4aS)-8-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene
SMILESCOc1cccc2c1CCC1C(C)(C)CCC[C@]21C
InChIInChI=1S/C18H26O/c1-17(2)11-6-12-18(3)14-7-5-8-15(19-4)13(14)9-10-16(17)18/h5,7-8,16H,6,9-12H2,1-4H3/t16?,18-/m1/s1
InChIKeyLBDRSCSSUDVGJK-UHUGOGIASA-N
MW258.40 g/mol
LogP4.73
Rot. Bonds1

About (4aS)-8-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene

(4aS)-8-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene (PubChem CID 14167541) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is (4aS)-8-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene.

Molecular Properties

Compound Name(4aS)-8-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene
PubChem CID14167541
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name(4aS)-8-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene
SMILESCOc1cccc2c1CCC1C(C)(C)CCC[C@]21C
InChIInChI=1S/C18H26O/c1-17(2)11-6-12-18(3)14-7-5-8-15(19-4)13(14)9-10-16(17)18/h5,7-8,16H,6,9-12H2,1-4H3/t16?,18-/m1/s1
InChIKeyLBDRSCSSUDVGJK-UHUGOGIASA-N
XLogP4.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4bS,8aS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-1-ol
CID 11075693
(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 15870443
(5aS,11bS)-8-methoxy-4,11b-dimethyl-1,2,3,5a,6,7-hexahydrobenzo[g][2]benzazepin-5-one
CID 10492507
2,8-dimethoxy-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene
CID 24973163
5-methoxyspiro[3,4-dihydro-2H-naphthalene-1,1'-cyclohexane]-2-ol
CID 115010876
1-(3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-1-yl)ethanone
CID 22297961
(4aS,10aS)-6-[(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 162950406
(9bS)-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 146156674
(4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
CID 24746671
7-methoxy-4'-methylspiro[1,2-dihydroindene-3,1'-cyclohexane]
CID 118314467
6-methoxy-11-methyl-13-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12,17-dione
CID 165341153
5-methoxyspiro[3,4-dihydro-2H-naphthalene-1,1'-cyclopentane]-2-carboxylic acid
CID 115057152

Frequently Asked Questions

What is the IUPAC name of (4aS)-8-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene?
The IUPAC name of (4aS)-8-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene (CID 14167541) is (4aS)-8-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene.
What is the SMILES notation for (4aS)-8-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene?
The canonical SMILES for (4aS)-8-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene is COc1cccc2c1CCC1C(C)(C)CCC[C@]21C.
What is the InChIKey of (4aS)-8-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene?
The InChIKey is LBDRSCSSUDVGJK-UHUGOGIASA-N. The full InChI is InChI=1S/C18H26O/c1-17(2)11-6-12-18(3)14-7-5-8-15(19-4)13(14)9-10-16(17)18/h5,7-8,16H,6,9-12H2,1-4H3/t16?,18-/m1/s1.
What are the key properties of (4aS)-8-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene?
(4aS)-8-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene has a molecular weight of 258.40 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-8-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene is sourced from PubChem (CID 14167541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).