(4aS,7aS,11aR)-3-but-2-en-2-yl-5,8,8-trimethyl-3,4,4a,7,7a,9,10,11-octahydrobenzo[i]isochromen-1-one

C20H30O2 — CID 90729045

IUPAC(4aS,7aS,11aR)-3-but-2-en-2-yl-5,8,8-trimethyl-3,4,4a,7,7a,9,10,11-octahydrobenzo[i]isochromen-1-one
SMILESCC=C(C)C1C[C@H]2C(C)=CC[C@H]3C(C)(C)CCC[C@]23C(=O)O1
InChIInChI=1S/C20H30O2/c1-6-13(2)16-12-15-14(3)8-9-17-19(4,5)10-7-11-20(15,17)18(21)22-16/h6,8,15-17H,7,9-12H2,1-5H3/t15-,16?,17-,20-/m0/s1
InChIKeyWYVISJVJMINSKW-XHTPDXOGSA-N
MW302.46 g/mol
LogP5.05
Rot. Bonds1

About (4aS,7aS,11aR)-3-but-2-en-2-yl-5,8,8-trimethyl-3,4,4a,7,7a,9,10,11-octahydrobenzo[i]isochromen-1-one

(4aS,7aS,11aR)-3-but-2-en-2-yl-5,8,8-trimethyl-3,4,4a,7,7a,9,10,11-octahydrobenzo[i]isochromen-1-one (PubChem CID 90729045) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (4aS,7aS,11aR)-3-but-2-en-2-yl-5,8,8-trimethyl-3,4,4a,7,7a,9,10,11-octahydrobenzo[i]isochromen-1-one.

Molecular Properties

Compound Name(4aS,7aS,11aR)-3-but-2-en-2-yl-5,8,8-trimethyl-3,4,4a,7,7a,9,10,11-octahydrobenzo[i]isochromen-1-one
PubChem CID90729045
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(4aS,7aS,11aR)-3-but-2-en-2-yl-5,8,8-trimethyl-3,4,4a,7,7a,9,10,11-octahydrobenzo[i]isochromen-1-one
SMILESCC=C(C)C1C[C@H]2C(C)=CC[C@H]3C(C)(C)CCC[C@]23C(=O)O1
InChIInChI=1S/C20H30O2/c1-6-13(2)16-12-15-14(3)8-9-17-19(4,5)10-7-11-20(15,17)18(21)22-16/h6,8,15-17H,7,9-12H2,1-5H3/t15-,16?,17-,20-/m0/s1
InChIKeyWYVISJVJMINSKW-XHTPDXOGSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aS,7aS,11aR)-3-but-2-en-2-yl-5,8,8-trimethyl-3,4,4a,7,7a,9,10,11-octahydrobenzo[i]isochromen-1-one with MolForge

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Related Compounds

(2R,6aS,10aS,10bR)-2-[(E)-but-2-en-2-yl]-7,7,10a-trimethyl-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one
CID 15867281
(4aS,8S,8aS)-4,4,7,8a-tetramethyl-8-[(1E,3Z)-3-methylpenta-1,3-dienyl]-1,2,3,4a,5,8-hexahydronaphthalene
CID 15139543
[(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl] acetate
CID 11728523
(Z)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-hydroxybut-3-en-2-one
CID 23427522
[(E)-3-[(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-4-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-2-yl]but-2-enyl] 4-bromobenzoate
CID 139199049
[(1S,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 7478989
[3-[(1S)-2-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-acetyloxyethyl]-5-oxo-2H-furan-2-yl] acetate
CID 101189712
[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 90280606
(1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carbaldehyde
CID 11709047
(6E)-6-[[(4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methylidene]-3,4-dimethoxycyclohexa-2,4-dien-1-one
CID 11256820
[(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(furan-3-yl)ethyl] acetate
CID 10947933
ethyl (1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 101159544

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS,11aR)-3-but-2-en-2-yl-5,8,8-trimethyl-3,4,4a,7,7a,9,10,11-octahydrobenzo[i]isochromen-1-one?
The IUPAC name of (4aS,7aS,11aR)-3-but-2-en-2-yl-5,8,8-trimethyl-3,4,4a,7,7a,9,10,11-octahydrobenzo[i]isochromen-1-one (CID 90729045) is (4aS,7aS,11aR)-3-but-2-en-2-yl-5,8,8-trimethyl-3,4,4a,7,7a,9,10,11-octahydrobenzo[i]isochromen-1-one.
What is the SMILES notation for (4aS,7aS,11aR)-3-but-2-en-2-yl-5,8,8-trimethyl-3,4,4a,7,7a,9,10,11-octahydrobenzo[i]isochromen-1-one?
The canonical SMILES for (4aS,7aS,11aR)-3-but-2-en-2-yl-5,8,8-trimethyl-3,4,4a,7,7a,9,10,11-octahydrobenzo[i]isochromen-1-one is CC=C(C)C1C[C@H]2C(C)=CC[C@H]3C(C)(C)CCC[C@]23C(=O)O1.
What is the InChIKey of (4aS,7aS,11aR)-3-but-2-en-2-yl-5,8,8-trimethyl-3,4,4a,7,7a,9,10,11-octahydrobenzo[i]isochromen-1-one?
The InChIKey is WYVISJVJMINSKW-XHTPDXOGSA-N. The full InChI is InChI=1S/C20H30O2/c1-6-13(2)16-12-15-14(3)8-9-17-19(4,5)10-7-11-20(15,17)18(21)22-16/h6,8,15-17H,7,9-12H2,1-5H3/t15-,16?,17-,20-/m0/s1.
What are the key properties of (4aS,7aS,11aR)-3-but-2-en-2-yl-5,8,8-trimethyl-3,4,4a,7,7a,9,10,11-octahydrobenzo[i]isochromen-1-one?
(4aS,7aS,11aR)-3-but-2-en-2-yl-5,8,8-trimethyl-3,4,4a,7,7a,9,10,11-octahydrobenzo[i]isochromen-1-one has a molecular weight of 302.46 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS,11aR)-3-but-2-en-2-yl-5,8,8-trimethyl-3,4,4a,7,7a,9,10,11-octahydrobenzo[i]isochromen-1-one is sourced from PubChem (CID 90729045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).