(4aS,4bS,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one

C20H30O3 — CID 138113975

IUPAC(4aS,4bS,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
SMILESC=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)C(O)C(=O)C[C@@]3(C)[C@H]2CC1O
InChIInChI=1S/C20H30O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3/t13-,15+,16?,17?,19+,20-/m0/s1
InChIKeyOKNGHMJLXXXEEZ-CNMNXTJCSA-N
MW318.46 g/mol
LogP3.26
Rot. Bonds1

About (4aS,4bS,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one

(4aS,4bS,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one (PubChem CID 138113975) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4aS,4bS,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one.

Molecular Properties

Compound Name(4aS,4bS,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
PubChem CID138113975
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(4aS,4bS,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
SMILESC=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)C(O)C(=O)C[C@@]3(C)[C@H]2CC1O
InChIInChI=1S/C20H30O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3/t13-,15+,16?,17?,19+,20-/m0/s1
InChIKeyOKNGHMJLXXXEEZ-CNMNXTJCSA-N
XLogP3.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,4bS,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one with MolForge

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Related Compounds

(2R,4aS,4bR,6S,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,6-diol
CID 162934254
(4aS,4bR,6S,7R,10aS)-7-ethenyl-6-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
CID 163030361
7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 577913
(2R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-2-hydroxy-1,1,4a,8-tetramethyl-2,4,4b,8,8a,9,10,10a-octahydrophenanthrene-3,5-dione
CID 10087144
(2S,4aS,4bS,8S,8aR,10aS)-7-ethenyl-2-hydroxy-1,1,4a,8-tetramethyl-4,4b,5,8,8a,9,10,10a-octahydro-2H-phenanthren-3-one
CID 122202619
2-hydroxy-7-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
CID 14733580
methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-2,3,4,4a,5,7,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylate
CID 58231610
(2R,4S,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4,5-triol
CID 155559823
methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-4,4a,5,7,8a,9,10,10a-octahydro-1H-phenanthrene-2-carboxylate
CID 44553688
(2R,3R,4S,5R,6R)-2-[[(2R,3R,4aR,4bR,7S,8aR)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol
CID 93472718
(2S,4aR,4bR,7R,10aR)-7-ethenyl-1,1-bis(hydroxymethyl)-4a,7-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol
CID 162945866
(3R,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-2-one
CID 162905400

Frequently Asked Questions

What is the IUPAC name of (4aS,4bS,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one?
The IUPAC name of (4aS,4bS,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one (CID 138113975) is (4aS,4bS,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one.
What is the SMILES notation for (4aS,4bS,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one?
The canonical SMILES for (4aS,4bS,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one is C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)C(O)C(=O)C[C@@]3(C)[C@H]2CC1O.
What is the InChIKey of (4aS,4bS,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one?
The InChIKey is OKNGHMJLXXXEEZ-CNMNXTJCSA-N. The full InChI is InChI=1S/C20H30O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3/t13-,15+,16?,17?,19+,20-/m0/s1.
What are the key properties of (4aS,4bS,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one?
(4aS,4bS,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one has a molecular weight of 318.46 g/mol, XLogP of 3.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bS,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one is sourced from PubChem (CID 138113975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).