(1R,4bS,8aS)-1-ethyl-1-hydroxy-2,4b,8,8-tetramethyl-6,7,8a,9-tetrahydro-5H-phenanthrene-4,10-dione

C20H28O3 — CID 14191582

IUPAC(1R,4bS,8aS)-1-ethyl-1-hydroxy-2,4b,8,8-tetramethyl-6,7,8a,9-tetrahydro-5H-phenanthrene-4,10-dione
SMILESCC[C@@]1(O)C(C)=CC(=O)C2=C1C(=O)C[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C20H28O3/c1-6-20(23)12(2)10-13(21)16-17(20)14(22)11-15-18(3,4)8-7-9-19(15,16)5/h10,15,23H,6-9,11H2,1-5H3/t15-,19-,20+/m0/s1
InChIKeyXCWKOQPYHLCCIU-RYGJVYDSSA-N
MW316.44 g/mol
LogP3.76
Rot. Bonds1

About (1R,4bS,8aS)-1-ethyl-1-hydroxy-2,4b,8,8-tetramethyl-6,7,8a,9-tetrahydro-5H-phenanthrene-4,10-dione

(1R,4bS,8aS)-1-ethyl-1-hydroxy-2,4b,8,8-tetramethyl-6,7,8a,9-tetrahydro-5H-phenanthrene-4,10-dione (PubChem CID 14191582) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,4bS,8aS)-1-ethyl-1-hydroxy-2,4b,8,8-tetramethyl-6,7,8a,9-tetrahydro-5H-phenanthrene-4,10-dione.

Molecular Properties

Compound Name(1R,4bS,8aS)-1-ethyl-1-hydroxy-2,4b,8,8-tetramethyl-6,7,8a,9-tetrahydro-5H-phenanthrene-4,10-dione
PubChem CID14191582
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,4bS,8aS)-1-ethyl-1-hydroxy-2,4b,8,8-tetramethyl-6,7,8a,9-tetrahydro-5H-phenanthrene-4,10-dione
SMILESCC[C@@]1(O)C(C)=CC(=O)C2=C1C(=O)C[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C20H28O3/c1-6-20(23)12(2)10-13(21)16-17(20)14(22)11-15-18(3,4)8-7-9-19(15,16)5/h10,15,23H,6-9,11H2,1-5H3/t15-,19-,20+/m0/s1
InChIKeyXCWKOQPYHLCCIU-RYGJVYDSSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,4bS,8aS)-1-ethyl-1-hydroxy-2,4b,8,8-tetramethyl-6,7,8a,9-tetrahydro-5H-phenanthrene-4,10-dione with MolForge

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Related Compounds

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Org 30659
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9alpha,11-Dihydroxydrim-7-en-6-one
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CID 57393409
Tessaric Acid
CID 14527134
3-(2-Hydroxypropan-2-yl)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
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alpha-Rotunol
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Royleanone
CID 442084
13-Ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
CID 2999

Frequently Asked Questions

What is the IUPAC name of (1R,4bS,8aS)-1-ethyl-1-hydroxy-2,4b,8,8-tetramethyl-6,7,8a,9-tetrahydro-5H-phenanthrene-4,10-dione?
The IUPAC name of (1R,4bS,8aS)-1-ethyl-1-hydroxy-2,4b,8,8-tetramethyl-6,7,8a,9-tetrahydro-5H-phenanthrene-4,10-dione (CID 14191582) is (1R,4bS,8aS)-1-ethyl-1-hydroxy-2,4b,8,8-tetramethyl-6,7,8a,9-tetrahydro-5H-phenanthrene-4,10-dione.
What is the SMILES notation for (1R,4bS,8aS)-1-ethyl-1-hydroxy-2,4b,8,8-tetramethyl-6,7,8a,9-tetrahydro-5H-phenanthrene-4,10-dione?
The canonical SMILES for (1R,4bS,8aS)-1-ethyl-1-hydroxy-2,4b,8,8-tetramethyl-6,7,8a,9-tetrahydro-5H-phenanthrene-4,10-dione is CC[C@@]1(O)C(C)=CC(=O)C2=C1C(=O)C[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of (1R,4bS,8aS)-1-ethyl-1-hydroxy-2,4b,8,8-tetramethyl-6,7,8a,9-tetrahydro-5H-phenanthrene-4,10-dione?
The InChIKey is XCWKOQPYHLCCIU-RYGJVYDSSA-N. The full InChI is InChI=1S/C20H28O3/c1-6-20(23)12(2)10-13(21)16-17(20)14(22)11-15-18(3,4)8-7-9-19(15,16)5/h10,15,23H,6-9,11H2,1-5H3/t15-,19-,20+/m0/s1.
What are the key properties of (1R,4bS,8aS)-1-ethyl-1-hydroxy-2,4b,8,8-tetramethyl-6,7,8a,9-tetrahydro-5H-phenanthrene-4,10-dione?
(1R,4bS,8aS)-1-ethyl-1-hydroxy-2,4b,8,8-tetramethyl-6,7,8a,9-tetrahydro-5H-phenanthrene-4,10-dione has a molecular weight of 316.44 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4bS,8aS)-1-ethyl-1-hydroxy-2,4b,8,8-tetramethyl-6,7,8a,9-tetrahydro-5H-phenanthrene-4,10-dione is sourced from PubChem (CID 14191582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).