[(6S,8aR)-6,8a-dimethyl-2,7-dioxo-3-propan-2-yl-1,4,5,8-tetrahydroazulen-6-yl] (Z)-2-methylbut-2-enoate

C20H28O4 — CID 14239543

IUPAC[(6S,8aR)-6,8a-dimethyl-2,7-dioxo-3-propan-2-yl-1,4,5,8-tetrahydroazulen-6-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@]1(C)CCC2=C(C(C)C)C(=O)C[C@]2(C)CC1=O
InChIInChI=1S/C20H28O4/c1-7-13(4)18(23)24-20(6)9-8-14-17(12(2)3)15(21)10-19(14,5)11-16(20)22/h7,12H,8-11H2,1-6H3/b13-7-/t19-,20+/m1/s1
InChIKeyOSTXIULWNKQJTL-XTLGIRLXSA-N
MW332.44 g/mol
LogP3.94
Rot. Bonds3

About [(6S,8aR)-6,8a-dimethyl-2,7-dioxo-3-propan-2-yl-1,4,5,8-tetrahydroazulen-6-yl] (Z)-2-methylbut-2-enoate

[(6S,8aR)-6,8a-dimethyl-2,7-dioxo-3-propan-2-yl-1,4,5,8-tetrahydroazulen-6-yl] (Z)-2-methylbut-2-enoate (PubChem CID 14239543) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(6S,8aR)-6,8a-dimethyl-2,7-dioxo-3-propan-2-yl-1,4,5,8-tetrahydroazulen-6-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(6S,8aR)-6,8a-dimethyl-2,7-dioxo-3-propan-2-yl-1,4,5,8-tetrahydroazulen-6-yl] (Z)-2-methylbut-2-enoate
PubChem CID14239543
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[(6S,8aR)-6,8a-dimethyl-2,7-dioxo-3-propan-2-yl-1,4,5,8-tetrahydroazulen-6-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@]1(C)CCC2=C(C(C)C)C(=O)C[C@]2(C)CC1=O
InChIInChI=1S/C20H28O4/c1-7-13(4)18(23)24-20(6)9-8-14-17(12(2)3)15(21)10-19(14,5)11-16(20)22/h7,12H,8-11H2,1-6H3/b13-7-/t19-,20+/m1/s1
InChIKeyOSTXIULWNKQJTL-XTLGIRLXSA-N
XLogP3.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(6S,8aR)-6,8a-dimethyl-2,7-dioxo-3-propan-2-yl-1,4,5,8-tetrahydroazulen-6-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

Sarcrassin E
CID 16091635
(1S,5Z,7E)-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione
CID 11381519
[(6R,8aS)-6,8a-dimethyl-2,7-dioxo-3-propan-2-yl-1,4,5,8-tetrahydroazulen-6-yl] (Z)-2-methylbut-2-enoate
CID 156020118
[(2S,6S,8aR)-2-ethoxy-6,8a-dimethyl-4,7-dioxo-3-propan-2-yl-1,2,5,8-tetrahydroazulen-6-yl] (Z)-2-methylbut-2-enoate
CID 44575421
Ketoemblide
CID 73350688
(1S,5E,7E)-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione
CID 12111651
methyl (1S)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate
CID 162965490
methyl (1R,5Z,7Z)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate
CID 162965491
[(2S,6S,8aR)-2-ethoxy-6,8a-dimethyl-4,7-dioxo-3-propan-2-yl-1,2,5,8-tetrahydroazulen-6-yl] 2-methylbut-2-enoate
CID 163012147
methyl (1R,5E,7Z)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate
CID 163185923
(5Z)-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione
CID 134759255
tert-butyl (5S,6S)-6-methyl-10-oxospiro[4.5]dec-2-ene-3-carboxylate
CID 11021769

Frequently Asked Questions

What is the IUPAC name of [(6S,8aR)-6,8a-dimethyl-2,7-dioxo-3-propan-2-yl-1,4,5,8-tetrahydroazulen-6-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(6S,8aR)-6,8a-dimethyl-2,7-dioxo-3-propan-2-yl-1,4,5,8-tetrahydroazulen-6-yl] (Z)-2-methylbut-2-enoate (CID 14239543) is [(6S,8aR)-6,8a-dimethyl-2,7-dioxo-3-propan-2-yl-1,4,5,8-tetrahydroazulen-6-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(6S,8aR)-6,8a-dimethyl-2,7-dioxo-3-propan-2-yl-1,4,5,8-tetrahydroazulen-6-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(6S,8aR)-6,8a-dimethyl-2,7-dioxo-3-propan-2-yl-1,4,5,8-tetrahydroazulen-6-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@]1(C)CCC2=C(C(C)C)C(=O)C[C@]2(C)CC1=O.
What is the InChIKey of [(6S,8aR)-6,8a-dimethyl-2,7-dioxo-3-propan-2-yl-1,4,5,8-tetrahydroazulen-6-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is OSTXIULWNKQJTL-XTLGIRLXSA-N. The full InChI is InChI=1S/C20H28O4/c1-7-13(4)18(23)24-20(6)9-8-14-17(12(2)3)15(21)10-19(14,5)11-16(20)22/h7,12H,8-11H2,1-6H3/b13-7-/t19-,20+/m1/s1.
What are the key properties of [(6S,8aR)-6,8a-dimethyl-2,7-dioxo-3-propan-2-yl-1,4,5,8-tetrahydroazulen-6-yl] (Z)-2-methylbut-2-enoate?
[(6S,8aR)-6,8a-dimethyl-2,7-dioxo-3-propan-2-yl-1,4,5,8-tetrahydroazulen-6-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 332.44 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8aR)-6,8a-dimethyl-2,7-dioxo-3-propan-2-yl-1,4,5,8-tetrahydroazulen-6-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 14239543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).