(4aR,5R,6R,7R)-7-ethoxy-6-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one;ethanol

C20H31NO4 — CID 159069231

IUPAC(4aR,5R,6R,7R)-7-ethoxy-6-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one;ethanol
SMILESCCO.CCO[C@@H]1C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@@H](C)[C@H]1O
InChIInChI=1S/C18H25NO3.C2H6O/c1-6-22-15-8-12-7-14-13(10(2)17(21)19(14)5)9-18(12,4)11(3)16(15)20;1-2-3/h7-8,11,15-16,20H,6,9H2,1-5H3;3H,2H2,1H3/t11-,15+,16+,18+;/m0./s1
InChIKeyJZLARZWCDCDBDH-IKRMLJQTSA-N
MW349.47 g/mol
LogP2.41
Rot. Bonds2

About (4aR,5R,6R,7R)-7-ethoxy-6-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one;ethanol

(4aR,5R,6R,7R)-7-ethoxy-6-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one;ethanol (PubChem CID 159069231) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is (4aR,5R,6R,7R)-7-ethoxy-6-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one;ethanol.

Molecular Properties

Compound Name(4aR,5R,6R,7R)-7-ethoxy-6-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one;ethanol
PubChem CID159069231
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name(4aR,5R,6R,7R)-7-ethoxy-6-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one;ethanol
SMILESCCO.CCO[C@@H]1C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@@H](C)[C@H]1O
InChIInChI=1S/C18H25NO3.C2H6O/c1-6-22-15-8-12-7-14-13(10(2)17(21)19(14)5)9-18(12,4)11(3)16(15)20;1-2-3/h7-8,11,15-16,20H,6,9H2,1-5H3;3H,2H2,1H3/t11-,15+,16+,18+;/m0./s1
InChIKeyJZLARZWCDCDBDH-IKRMLJQTSA-N
XLogP2.41
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aR,5R,6R,7R)-7-ethoxy-6-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one;ethanol with MolForge

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Related Compounds

[(4aR,5R,6R,7R)-6-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-7-yl] propanoate
CID 57067463
(4aR,5R,6R,7R)-6-butoxy-7-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one
CID 57036876
[(4aR,5R,6R,7R)-7-methoxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] 4-fluoropiperidine-1-carboxylate
CID 139899481
(4aR,5R,6R,7R)-7-ethylsulfanyl-1,3,4a,5-tetramethyl-6-(3-methylbutoxy)-4,5,6,7-tetrahydrobenzo[f]indol-2-one
CID 57323399
[(4aR,5R,6R,7R)-7-hydroxy-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] 3-hydroxypyrrolidine-1-carboxylate
CID 139899492
(1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl) N-propylcarbamate
CID 18779600
[(4aR,5R,6S)-1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl] N-propylcarbamate
CID 57293674
(1,3,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f]indol-6-yl) imidazole-1-carboxylate
CID 18779586
[(4aR,5R,6R,7S)-7-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] ethyl carbonate
CID 70239801
[(4aR,5R,6R,7R)-7-ethoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] thiophene-2-carboxylate
CID 70239807
[(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] cyclopropanecarboxylate
CID 70240411
(7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate
CID 21188193

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,6R,7R)-7-ethoxy-6-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one;ethanol?
The IUPAC name of (4aR,5R,6R,7R)-7-ethoxy-6-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one;ethanol (CID 159069231) is (4aR,5R,6R,7R)-7-ethoxy-6-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one;ethanol.
What is the SMILES notation for (4aR,5R,6R,7R)-7-ethoxy-6-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one;ethanol?
The canonical SMILES for (4aR,5R,6R,7R)-7-ethoxy-6-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one;ethanol is CCO.CCO[C@@H]1C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@@H](C)[C@H]1O.
What is the InChIKey of (4aR,5R,6R,7R)-7-ethoxy-6-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one;ethanol?
The InChIKey is JZLARZWCDCDBDH-IKRMLJQTSA-N. The full InChI is InChI=1S/C18H25NO3.C2H6O/c1-6-22-15-8-12-7-14-13(10(2)17(21)19(14)5)9-18(12,4)11(3)16(15)20;1-2-3/h7-8,11,15-16,20H,6,9H2,1-5H3;3H,2H2,1H3/t11-,15+,16+,18+;/m0./s1.
What are the key properties of (4aR,5R,6R,7R)-7-ethoxy-6-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one;ethanol?
(4aR,5R,6R,7R)-7-ethoxy-6-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one;ethanol has a molecular weight of 349.47 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,6R,7R)-7-ethoxy-6-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one;ethanol is sourced from PubChem (CID 159069231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).