[(3S,3aR,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate

C20H26O4 — CID 163185881

IUPAC[(3S,3aR,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@H]3CCC(=C)[C@@H]2C[C@@H]1OC(=O)/C(C)=C\C
InChIInChI=1S/C20H26O4/c1-6-10(2)19(21)23-16-9-15-11(3)7-8-14-12(4)20(22)24-18(14)17(15)13(16)5/h6,12,14-18H,3,5,7-9H2,1-2,4H3/b10-6-/t12-,14+,15-,16-,17-,18-/m0/s1
InChIKeyXLTXCDCBPIIWRO-LFXSTBPXSA-N
MW330.42 g/mol
LogP3.58
Rot. Bonds2

About [(3S,3aR,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate

[(3S,3aR,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate (PubChem CID 163185881) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is [(3S,3aR,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3S,3aR,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate
PubChem CID163185881
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name[(3S,3aR,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@H]3CCC(=C)[C@@H]2C[C@@H]1OC(=O)/C(C)=C\C
InChIInChI=1S/C20H26O4/c1-6-10(2)19(21)23-16-9-15-11(3)7-8-14-12(4)20(22)24-18(14)17(15)13(16)5/h6,12,14-18H,3,5,7-9H2,1-2,4H3/b10-6-/t12-,14+,15-,16-,17-,18-/m0/s1
InChIKeyXLTXCDCBPIIWRO-LFXSTBPXSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,3aR,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(3S,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate
CID 102504469
[(3aR,6aR,8S,9aS,9bR)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
CID 124871071
[(3aR,4S,6aR,8S,9aR,9bR)-8-acetyloxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 14137180
(3S,6aR,9S,9aR,9bS)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 162872678
8-hydroxy-9-(hydroxymethyl)-3-methyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 162955134
(3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl) 2-methylbut-2-enoate
CID 4872995
(1R,2S,5S,6S,10R,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione
CID 101356936
(1R,2R,5R,6R,10S,12S,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
CID 22297766
[(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (2S)-2-methylbutanoate
CID 162997598
[(3aS,7R,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-3-methyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-9-yl] acetate
CID 177483772
(5,9-dimethyl-4-oxospiro[3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-14,2'-oxirane]-10-yl) (Z)-2-methylbut-2-enoate
CID 45359674
[(1S,2R,5R,6S,9S,10S,11S,13S,14R)-5,9-dimethyl-4-oxospiro[3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-14,2'-oxirane]-10-yl] (Z)-2-methylbut-2-enoate
CID 124871483

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3S,3aR,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate (CID 163185881) is [(3S,3aR,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3S,3aR,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3S,3aR,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate is C=C1[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@H]3CCC(=C)[C@@H]2C[C@@H]1OC(=O)/C(C)=C\C.
What is the InChIKey of [(3S,3aR,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is XLTXCDCBPIIWRO-LFXSTBPXSA-N. The full InChI is InChI=1S/C20H26O4/c1-6-10(2)19(21)23-16-9-15-11(3)7-8-14-12(4)20(22)24-18(14)17(15)13(16)5/h6,12,14-18H,3,5,7-9H2,1-2,4H3/b10-6-/t12-,14+,15-,16-,17-,18-/m0/s1.
What are the key properties of [(3S,3aR,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate?
[(3S,3aR,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 330.42 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163185881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).