1-[(3E,5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]ethanone

C21H32O — CID 14807434

IUPAC1-[(3E,5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]ethanone
SMILESCC(=O)[C@]1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)/C(=C/C(C)C)CC3
InChIInChI=1S/C21H32O/c1-14(2)13-16-7-9-18-17(16)8-10-19-20(4,15(3)22)11-6-12-21(18,19)5/h13-14,19H,6-12H2,1-5H3/b16-13+/t19-,20-,21+/m0/s1
InChIKeyDFYVWRYRTUFYSI-HKJCZRKDSA-N
MW300.49 g/mol
LogP5.85
Rot. Bonds2

About 1-[(3E,5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]ethanone

1-[(3E,5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]ethanone (PubChem CID 14807434) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is 1-[(3E,5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]ethanone.

Molecular Properties

Compound Name1-[(3E,5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]ethanone
PubChem CID14807434
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name1-[(3E,5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]ethanone
SMILESCC(=O)[C@]1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)/C(=C/C(C)C)CC3
InChIInChI=1S/C21H32O/c1-14(2)13-16-7-9-18-17(16)8-10-19-20(4,15(3)22)11-6-12-21(18,19)5/h13-14,19H,6-12H2,1-5H3/b16-13+/t19-,20-,21+/m0/s1
InChIKeyDFYVWRYRTUFYSI-HKJCZRKDSA-N
XLogP5.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(3E,5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]ethanone?
The IUPAC name of 1-[(3E,5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]ethanone (CID 14807434) is 1-[(3E,5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]ethanone.
What is the SMILES notation for 1-[(3E,5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]ethanone?
The canonical SMILES for 1-[(3E,5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]ethanone is CC(=O)[C@]1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)/C(=C/C(C)C)CC3.
What is the InChIKey of 1-[(3E,5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]ethanone?
The InChIKey is DFYVWRYRTUFYSI-HKJCZRKDSA-N. The full InChI is InChI=1S/C21H32O/c1-14(2)13-16-7-9-18-17(16)8-10-19-20(4,15(3)22)11-6-12-21(18,19)5/h13-14,19H,6-12H2,1-5H3/b16-13+/t19-,20-,21+/m0/s1.
What are the key properties of 1-[(3E,5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]ethanone?
1-[(3E,5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]ethanone has a molecular weight of 300.49 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]ethanone is sourced from PubChem (CID 14807434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).