but-2-ene;(2S)-7-chloro-4,6-dimethoxy-2',3',6'-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one

C22H31ClO4 — CID 144564060

IUPACbut-2-ene;(2S)-7-chloro-4,6-dimethoxy-2',3',6'-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one
SMILESCC=CC.COc1cc(OC)c2c(c1Cl)O[C@@]1(C2=O)C(C)CCC(C)C1C
InChIInChI=1S/C18H23ClO4.C4H8/c1-9-6-7-10(2)18(11(9)3)17(20)14-12(21-4)8-13(22-5)15(19)16(14)23-18;1-3-4-2/h8-11H,6-7H2,1-5H3;3-4H,1-2H3/t9?,10?,11?,18-;/m0./s1
InChIKeyXMJWEBWAYVWUOG-HPZAFXODSA-N
MW394.94 g/mol
LogP5.96
Rot. Bonds2

About but-2-ene;(2S)-7-chloro-4,6-dimethoxy-2',3',6'-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one

but-2-ene;(2S)-7-chloro-4,6-dimethoxy-2',3',6'-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one (PubChem CID 144564060) has the molecular formula C22H31ClO4 and a molecular weight of 394.94 g/mol. Its IUPAC name is but-2-ene;(2S)-7-chloro-4,6-dimethoxy-2',3',6'-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one.

Molecular Properties

Compound Namebut-2-ene;(2S)-7-chloro-4,6-dimethoxy-2',3',6'-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one
PubChem CID144564060
Molecular FormulaC22H31ClO4
Molecular Weight394.94 g/mol
Exact Mass394.19
IUPAC Namebut-2-ene;(2S)-7-chloro-4,6-dimethoxy-2',3',6'-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one
SMILESCC=CC.COc1cc(OC)c2c(c1Cl)O[C@@]1(C2=O)C(C)CCC(C)C1C
InChIInChI=1S/C18H23ClO4.C4H8/c1-9-6-7-10(2)18(11(9)3)17(20)14-12(21-4)8-13(22-5)15(19)16(14)23-18;1-3-4-2/h8-11H,6-7H2,1-5H3;3-4H,1-2H3/t9?,10?,11?,18-;/m0./s1
InChIKeyXMJWEBWAYVWUOG-HPZAFXODSA-N
XLogP5.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.94
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
CID 14565584
(2R,4'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-2',5'-dimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one
CID 144564070
7-chloro-4,6-dimethoxy-3'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
CID 629676
(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 67096429
(2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254070
7-chloro-3'-(dimethylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163092582
(5'R)-3'-[(benzylamino)methyl]-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
CID 118254221
(2S)-7-chloro-2'-ethoxy-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,8'-3,4,6,7-tetrahydro-2H-chromene]-3,5'-dione
CID 144564119
(2S,6'R)-4'-amino-7-chloro-2'-hydroxy-4,6-dimethoxy-6'-methyl-3'-[methylamino(phenyl)methyl]spiro[1-benzofuran-2,1'-cyclohexane]-3-one
CID 118267088
7-chloro-4,6-dimethoxy-5'-methyl-3'-pyrrolidin-1-ylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 633724
(2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione
CID 118254223
(2S,4'R,6'R)-7-chloro-4'-hydroxy-4,6-dimethoxy-3'-(2-methoxyphenyl)-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydro-4H-indazole]-3-one
CID 118263280

Frequently Asked Questions

What is the IUPAC name of but-2-ene;(2S)-7-chloro-4,6-dimethoxy-2',3',6'-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one?
The IUPAC name of but-2-ene;(2S)-7-chloro-4,6-dimethoxy-2',3',6'-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one (CID 144564060) is but-2-ene;(2S)-7-chloro-4,6-dimethoxy-2',3',6'-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one.
What is the SMILES notation for but-2-ene;(2S)-7-chloro-4,6-dimethoxy-2',3',6'-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one?
The canonical SMILES for but-2-ene;(2S)-7-chloro-4,6-dimethoxy-2',3',6'-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one is CC=CC.COc1cc(OC)c2c(c1Cl)O[C@@]1(C2=O)C(C)CCC(C)C1C.
What is the InChIKey of but-2-ene;(2S)-7-chloro-4,6-dimethoxy-2',3',6'-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one?
The InChIKey is XMJWEBWAYVWUOG-HPZAFXODSA-N. The full InChI is InChI=1S/C18H23ClO4.C4H8/c1-9-6-7-10(2)18(11(9)3)17(20)14-12(21-4)8-13(22-5)15(19)16(14)23-18;1-3-4-2/h8-11H,6-7H2,1-5H3;3-4H,1-2H3/t9?,10?,11?,18-;/m0./s1.
What are the key properties of but-2-ene;(2S)-7-chloro-4,6-dimethoxy-2',3',6'-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one?
but-2-ene;(2S)-7-chloro-4,6-dimethoxy-2',3',6'-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one has a molecular weight of 394.94 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ene;(2S)-7-chloro-4,6-dimethoxy-2',3',6'-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-3-one is sourced from PubChem (CID 144564060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).