(4aR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol

C20H32O — CID 91747194

IUPAC(4aR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol
SMILESC=C[C@]1(C)C=C2C(O)CC3C(C)(C)CCC[C@@]3(C)C2CC1
InChIInChI=1S/C20H32O/c1-6-19(4)11-8-15-14(13-19)16(21)12-17-18(2,3)9-7-10-20(15,17)5/h6,13,15-17,21H,1,7-12H2,2-5H3/t15?,16?,17?,19-,20-/m0/s1
InChIKeyBNRZBCUNLMPNJG-GTSVPISWSA-N
MW288.48 g/mol
LogP5.11
Rot. Bonds1

About (4aR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol

(4aR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol (PubChem CID 91747194) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (4aR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol.

Molecular Properties

Compound Name(4aR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol
PubChem CID91747194
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(4aR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol
SMILESC=C[C@]1(C)C=C2C(O)CC3C(C)(C)CCC[C@@]3(C)C2CC1
InChIInChI=1S/C20H32O/c1-6-19(4)11-8-15-14(13-19)16(21)12-17-18(2,3)9-7-10-20(15,17)5/h6,13,15-17,21H,1,7-12H2,2-5H3/t15?,16?,17?,19-,20-/m0/s1
InChIKeyBNRZBCUNLMPNJG-GTSVPISWSA-N
XLogP5.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol with MolForge

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Related Compounds

7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol
CID 162910734
(4aR,4bR,7S,9S,10aS)-7-ethenyl-9-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
CID 162895238
(4aS,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1,1,4a,7-tetramethyl-2,3,4b,5,6,9,10,10a-octahydrophenanthren-4-one
CID 22297702
4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,10-diol
CID 102239715
(2S,4S,4aR,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-ol
CID 162949127
(2S,4aS,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene
CID 102043795
(1S,4aS,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 6553337
(3R,4aR,4bS,10aR)-1-ethenyl-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-ol
CID 101476358
(1R,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 7067421
(2S,4R,4aS,8aR)-4a,8,8-trimethyl-3-methylidene-4-[(2E)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
CID 163095284
(7R)-2,2,6-trimethylbicyclo[4.2.0]octan-7-ol
CID 89331828
methyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 19505

Frequently Asked Questions

What is the IUPAC name of (4aR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol?
The IUPAC name of (4aR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol (CID 91747194) is (4aR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol.
What is the SMILES notation for (4aR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol?
The canonical SMILES for (4aR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol is C=C[C@]1(C)C=C2C(O)CC3C(C)(C)CCC[C@@]3(C)C2CC1.
What is the InChIKey of (4aR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol?
The InChIKey is BNRZBCUNLMPNJG-GTSVPISWSA-N. The full InChI is InChI=1S/C20H32O/c1-6-19(4)11-8-15-14(13-19)16(21)12-17-18(2,3)9-7-10-20(15,17)5/h6,13,15-17,21H,1,7-12H2,2-5H3/t15?,16?,17?,19-,20-/m0/s1.
What are the key properties of (4aR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol?
(4aR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol has a molecular weight of 288.48 g/mol, XLogP of 5.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol is sourced from PubChem (CID 91747194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).