(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

C23H32O3 — CID 11256820

IUPAC(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
SMILESCOC1=CC(=O)/C(=C/C2C(C)=CC[C@H]3C(C)(C)CCC[C@]23C)C=C1OC
InChIInChI=1S/C23H32O3/c1-15-8-9-21-22(2,3)10-7-11-23(21,4)17(15)12-16-13-19(25-5)20(26-6)14-18(16)24/h8,12-14,17,21H,7,9-11H2,1-6H3/b16-12+/t17?,21-,23+/m0/s1
InChIKeyXTGPKOMHDJZSMK-ACEVYWDWSA-N
MW356.51 g/mol
LogP5.35
Rot. Bonds3

About (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

(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 (PubChem CID 11256820) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11256820
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(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
SMILESCOC1=CC(=O)/C(=C/C2C(C)=CC[C@H]3C(C)(C)CCC[C@]23C)C=C1OC
InChIInChI=1S/C23H32O3/c1-15-8-9-21-22(2,3)10-7-11-23(21,4)17(15)12-16-13-19(25-5)20(26-6)14-18(16)24/h8,12-14,17,21H,7,9-11H2,1-6H3/b16-12+/t17?,21-,23+/m0/s1
InChIKeyXTGPKOMHDJZSMK-ACEVYWDWSA-N
XLogP5.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
(4aR,8R,8aR)-5'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-4',7'-dione
CID 24905925
[(1S,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 7478989
ethyl (1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 101159544
[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 90280606
(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
[(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate
CID 11065785
(4aS,8R,8aS)-8-[(3S)-3-methoxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene
CID 134785769
(1R,8aS)-5,5,8a-trimethyl-2-[(E)-2-methyl-3-oxobut-1-enyl]-1,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
CID 159173672
ethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]-2-methylprop-2-enoate
CID 122194615
ethyl (E)-3-[(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]-2-methylprop-2-enoate
CID 126647339

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1=CC(=O)/C(=C/C2C(C)=CC[C@H]3C(C)(C)CCC[C@]23C)C=C1OC.
What is the InChIKey of (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?
The InChIKey is XTGPKOMHDJZSMK-ACEVYWDWSA-N. The full InChI is InChI=1S/C23H32O3/c1-15-8-9-21-22(2,3)10-7-11-23(21,4)17(15)12-16-13-19(25-5)20(26-6)14-18(16)24/h8,12-14,17,21H,7,9-11H2,1-6H3/b16-12+/t17?,21-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 356.51 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11256820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).