(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

C20H28O3 — CID 10087144

IUPAC(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
SMILESC=CC1=CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)[C@@H](O)C(=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/h6,9,11,13,16-18,23H,1,7-8,10H2,2-5H3/t11-,13-,16-,17+,18-,20-/m0/s1
InChIKeyDGUIKAVSMBLZCL-HHDROYBHSA-N
MW316.44 g/mol
LogP3.33
Rot. Bonds1

About (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

(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 (PubChem CID 10087144) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10087144
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(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
SMILESC=CC1=CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)[C@@H](O)C(=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/h6,9,11,13,16-18,23H,1,7-8,10H2,2-5H3/t11-,13-,16-,17+,18-,20-/m0/s1
InChIKeyDGUIKAVSMBLZCL-HHDROYBHSA-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

(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-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione
CID 74413537
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
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
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,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
(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
(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
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 162905399
7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-3-ol
CID 163037426
(1S,4R,6S,9R,10R,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one
CID 162905182
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC1=CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)[C@@H](O)C(=O)C[C@]23C)[C@H]1C.
What is the InChIKey of (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?
The InChIKey is DGUIKAVSMBLZCL-HHDROYBHSA-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/h6,9,11,13,16-18,23H,1,7-8,10H2,2-5H3/t11-,13-,16-,17+,18-,20-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 10087144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).