7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione

C20H28O3 — CID 74413537

IUPAC7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione
SMILESC=CC1=CC(=O)C2C(CCC3C(C)(C)C(=O)C(O)CC23C)C1C
InChIInChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-17,22H,1,7-8,10H2,2-5H3
InChIKeyXVEOIKIXOSKAFL-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.33
Rot. Bonds1

About 7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione

7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione (PubChem CID 74413537) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione.

Molecular Properties

Compound Name7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione
PubChem CID74413537
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione
SMILESC=CC1=CC(=O)C2C(CCC3C(C)(C)C(=O)C(O)CC23C)C1C
InChIInChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-17,22H,1,7-8,10H2,2-5H3
InChIKeyXVEOIKIXOSKAFL-UHFFFAOYSA-N
XLogP3.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
2-ethenyl-5,6-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one
CID 162888093
(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
7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-3-ol
CID 163037426
(2R,4aS,4bR,8S,8aR)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-2-ol
CID 90659291
8-hydroxy-3b,6,6,9a-tetramethyl-4,5,5a,8,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-one
CID 163114633
(2R,6aR,6bS,8aR,11R,12S,12aR,14bR)-2-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one
CID 118403960
(1aS,4R,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
CID 25179732
10-hydroxy-4a,9,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,6b,7,8,8a,10,11,12,14b-hexadecahydropicene-2-carboxylic acid
CID 146182297
(1R,2R,4aS,6aR,6aS,6bR,11R,12aR)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
CID 3002170
(1R,2R,4aS,6aR,6aS,6bS,8aR,11S,12aS,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
CID 125039120
7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthrene-2,9-diol
CID 72820382

Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione?
The IUPAC name of 7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione (CID 74413537) is 7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione.
What is the SMILES notation for 7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione?
The canonical SMILES for 7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione is C=CC1=CC(=O)C2C(CCC3C(C)(C)C(=O)C(O)CC23C)C1C.
What is the InChIKey of 7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione?
The InChIKey is XVEOIKIXOSKAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-17,22H,1,7-8,10H2,2-5H3.
What are the key properties of 7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione?
7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione has a molecular weight of 316.44 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione is sourced from PubChem (CID 74413537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).