(3R,4aR,4bR,8S,8aR,10aS)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione

C20H28O3 — CID 102247148

IUPAC(3R,4aR,4bR,8S,8aR,10aS)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione
SMILESC=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)C(=O)[C@H](O)C[C@@]23C)[C@@H]1C
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/t11-,13-,15-,16-,17+,20-/m1/s1
InChIKeyXVEOIKIXOSKAFL-BJASISCMSA-N
MW316.44 g/mol
LogP3.33
Rot. Bonds1

About (3R,4aR,4bR,8S,8aR,10aS)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione

(3R,4aR,4bR,8S,8aR,10aS)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione (PubChem CID 102247148) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3R,4aR,4bR,8S,8aR,10aS)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione.

Molecular Properties

Compound Name(3R,4aR,4bR,8S,8aR,10aS)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione
PubChem CID102247148
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3R,4aR,4bR,8S,8aR,10aS)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione
SMILESC=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)C(=O)[C@H](O)C[C@@]23C)[C@@H]1C
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/t11-,13-,15-,16-,17+,20-/m1/s1
InChIKeyXVEOIKIXOSKAFL-BJASISCMSA-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

Analyze (3R,4aR,4bR,8S,8aR,10aS)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,4bR,8S,8aR,10aS)-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 (3R,4aR,4bR,8S,8aR,10aS)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione (CID 102247148) is (3R,4aR,4bR,8S,8aR,10aS)-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 (3R,4aR,4bR,8S,8aR,10aS)-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 (3R,4aR,4bR,8S,8aR,10aS)-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)[C@@H]2[C@H](CC[C@@H]3C(C)(C)C(=O)[C@H](O)C[C@@]23C)[C@@H]1C.
What is the InChIKey of (3R,4aR,4bR,8S,8aR,10aS)-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-BJASISCMSA-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/t11-,13-,15-,16-,17+,20-/m1/s1.
What are the key properties of (3R,4aR,4bR,8S,8aR,10aS)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione?
(3R,4aR,4bR,8S,8aR,10aS)-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 (3R,4aR,4bR,8S,8aR,10aS)-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 102247148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).