(2S,4R,4aS,8S)-7-acetyl-2,4,4a,8-tetramethyl-8-propyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one

C19H32O2 — CID 143111685

IUPAC(2S,4R,4aS,8S)-7-acetyl-2,4,4a,8-tetramethyl-8-propyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
SMILESCCC[C@@]1(C)C(C(C)=O)CC[C@]2(C)C1C(=O)[C@@H](C)C[C@H]2C
InChIInChI=1S/C19H32O2/c1-7-9-19(6)15(14(4)20)8-10-18(5)13(3)11-12(2)16(21)17(18)19/h12-13,15,17H,7-11H2,1-6H3/t12-,13+,15?,17?,18-,19-/m0/s1
InChIKeyHHVUBNZYPXXKEF-CXXOWMAPSA-N
MW292.46 g/mol
LogP4.66
Rot. Bonds3

About (2S,4R,4aS,8S)-7-acetyl-2,4,4a,8-tetramethyl-8-propyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one

(2S,4R,4aS,8S)-7-acetyl-2,4,4a,8-tetramethyl-8-propyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one (PubChem CID 143111685) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is (2S,4R,4aS,8S)-7-acetyl-2,4,4a,8-tetramethyl-8-propyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(2S,4R,4aS,8S)-7-acetyl-2,4,4a,8-tetramethyl-8-propyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
PubChem CID143111685
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name(2S,4R,4aS,8S)-7-acetyl-2,4,4a,8-tetramethyl-8-propyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
SMILESCCC[C@@]1(C)C(C(C)=O)CC[C@]2(C)C1C(=O)[C@@H](C)C[C@H]2C
InChIInChI=1S/C19H32O2/c1-7-9-19(6)15(14(4)20)8-10-18(5)13(3)11-12(2)16(21)17(18)19/h12-13,15,17H,7-11H2,1-6H3/t12-,13+,15?,17?,18-,19-/m0/s1
InChIKeyHHVUBNZYPXXKEF-CXXOWMAPSA-N
XLogP4.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,4R,4aS,8S)-7-acetyl-2,4,4a,8-tetramethyl-8-propyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one with MolForge

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Related Compounds

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CID 58046529
(5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5-hydroxy-6,10,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99571516
1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 146660065
(3R,3aS,5aS,6R,9aR,9bR)-3-acetyl-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one
CID 125027777
(6aS,7R,9R,10bR)-2-(furan-3-yl)-6a,7,9,10b-tetramethyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione;ethane
CID 143111696
(1S,3aS,3bS,5S,5aR,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 54563184
(2S,4R,4aS,7R,8R,8aR)-8-[(E)-2-(furan-3-yl)ethenyl]-2,4,4a,7-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 158597614
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CID 77425892
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CID 153487304
1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
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1-[2-methyl-2-(trimethylsilylmethyl)cyclobutyl]ethanone
CID 11117027
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CID 130035364

Frequently Asked Questions

What is the IUPAC name of (2S,4R,4aS,8S)-7-acetyl-2,4,4a,8-tetramethyl-8-propyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (2S,4R,4aS,8S)-7-acetyl-2,4,4a,8-tetramethyl-8-propyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one (CID 143111685) is (2S,4R,4aS,8S)-7-acetyl-2,4,4a,8-tetramethyl-8-propyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (2S,4R,4aS,8S)-7-acetyl-2,4,4a,8-tetramethyl-8-propyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (2S,4R,4aS,8S)-7-acetyl-2,4,4a,8-tetramethyl-8-propyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one is CCC[C@@]1(C)C(C(C)=O)CC[C@]2(C)C1C(=O)[C@@H](C)C[C@H]2C.
What is the InChIKey of (2S,4R,4aS,8S)-7-acetyl-2,4,4a,8-tetramethyl-8-propyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one?
The InChIKey is HHVUBNZYPXXKEF-CXXOWMAPSA-N. The full InChI is InChI=1S/C19H32O2/c1-7-9-19(6)15(14(4)20)8-10-18(5)13(3)11-12(2)16(21)17(18)19/h12-13,15,17H,7-11H2,1-6H3/t12-,13+,15?,17?,18-,19-/m0/s1.
What are the key properties of (2S,4R,4aS,8S)-7-acetyl-2,4,4a,8-tetramethyl-8-propyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one?
(2S,4R,4aS,8S)-7-acetyl-2,4,4a,8-tetramethyl-8-propyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one has a molecular weight of 292.46 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,4aS,8S)-7-acetyl-2,4,4a,8-tetramethyl-8-propyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 143111685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).