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

C20H28O3 — CID 10519496

IUPAC(4R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-4-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[C@@H](O)[C@]23C)[C@H]1C
InChIInChI=1S/C20H28O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15,17-18,23H,1,7-8,10H2,2-5H3/t11-,13-,15-,17+,18+,20+/m0/s1
InChIKeyMMRGGLJWHXYKLZ-ALKYXNQTSA-N
MW316.44 g/mol
LogP3.33
Rot. Bonds1

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

(4R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione (PubChem CID 10519496) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (4R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione.

Molecular Properties

Compound Name(4R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione
PubChem CID10519496
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(4R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-4-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[C@@H](O)[C@]23C)[C@H]1C
InChIInChI=1S/C20H28O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15,17-18,23H,1,7-8,10H2,2-5H3/t11-,13-,15-,17+,18+,20+/m0/s1
InChIKeyMMRGGLJWHXYKLZ-ALKYXNQTSA-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 (4R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-4-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 (4R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione?
The IUPAC name of (4R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione (CID 10519496) is (4R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione.
What is the SMILES notation for (4R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione?
The canonical SMILES for (4R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-4-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[C@@H](O)[C@]23C)[C@H]1C.
What is the InChIKey of (4R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione?
The InChIKey is MMRGGLJWHXYKLZ-ALKYXNQTSA-N. The full InChI is InChI=1S/C20H28O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15,17-18,23H,1,7-8,10H2,2-5H3/t11-,13-,15-,17+,18+,20+/m0/s1.
What are the key properties of (4R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione?
(4R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-4-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 (4R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione is sourced from PubChem (CID 10519496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).