[(3aR,5R,5aS,6S,8R,8aS,9S,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate

C20H28O6 — CID 162861833

IUPAC[(3aR,5R,5aS,6S,8R,8aS,9S,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@@H](O)[C@@]3(C)[C@@H](OC(=O)C=C(C)C)[C@H]12
InChIInChI=1S/C20H28O6/c1-9(2)6-15(23)26-18-16-11(4)19(24)25-13(16)7-10(3)17-12(21)8-14(22)20(17,18)5/h6,10,12-14,16-18,21-22H,4,7-8H2,1-3,5H3/t10-,12+,13-,14-,16-,17-,18+,20-/m1/s1
InChIKeyFNCRIPHJHYSUDP-DYXDODKQSA-N
MW364.44 g/mol
LogP1.75
Rot. Bonds2

About [(3aR,5R,5aS,6S,8R,8aS,9S,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate

[(3aR,5R,5aS,6S,8R,8aS,9S,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate (PubChem CID 162861833) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(3aR,5R,5aS,6S,8R,8aS,9S,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aR,5R,5aS,6S,8R,8aS,9S,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate
PubChem CID162861833
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name[(3aR,5R,5aS,6S,8R,8aS,9S,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@@H](O)[C@@]3(C)[C@@H](OC(=O)C=C(C)C)[C@H]12
InChIInChI=1S/C20H28O6/c1-9(2)6-15(23)26-18-16-11(4)19(24)25-13(16)7-10(3)17-12(21)8-14(22)20(17,18)5/h6,10,12-14,16-18,21-22H,4,7-8H2,1-3,5H3/t10-,12+,13-,14-,16-,17-,18+,20-/m1/s1
InChIKeyFNCRIPHJHYSUDP-DYXDODKQSA-N
XLogP1.75
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,5R,5aS,6S,8R,8aS,9S,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate with MolForge

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Related Compounds

[(3aS,5R,5aS,6S,8R,8aS,9R,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
CID 162918505
(8,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylbut-2-enoate
CID 162860501
[(3aS,5R,5aS,6S,8aS,9S,9aS)-6-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate
CID 163019058
[(1R,2S,3S,7R,9R,10S,11S,12R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatetracyclo[8.4.0.03,7.012,14]tetradecan-2-yl] acetate
CID 163003511
[(3aS,5R,5aS,6R,8aR,9S,9aR)-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate
CID 54669754
(8,9-diacetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylpropanoate
CID 14543644
[(3aS,5R,5aS,6S,8R,8aS,9S,9aR)-8,9-diacetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 2-methylpropanoate
CID 56599133
(5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylprop-2-enoate
CID 74481262
bis[(3aR,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] butanedioate
CID 118718675
[(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate
CID 56931699
(3aS,5R,5aR,8aR,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
CID 6325688
[(3aR,5S,5aS,6S,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
CID 162975950

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,5aS,6S,8R,8aS,9S,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate?
The IUPAC name of [(3aR,5R,5aS,6S,8R,8aS,9S,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate (CID 162861833) is [(3aR,5R,5aS,6S,8R,8aS,9S,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(3aR,5R,5aS,6S,8R,8aS,9S,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(3aR,5R,5aS,6S,8R,8aS,9S,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate is C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@@H](O)[C@@]3(C)[C@@H](OC(=O)C=C(C)C)[C@H]12.
What is the InChIKey of [(3aR,5R,5aS,6S,8R,8aS,9S,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate?
The InChIKey is FNCRIPHJHYSUDP-DYXDODKQSA-N. The full InChI is InChI=1S/C20H28O6/c1-9(2)6-15(23)26-18-16-11(4)19(24)25-13(16)7-10(3)17-12(21)8-14(22)20(17,18)5/h6,10,12-14,16-18,21-22H,4,7-8H2,1-3,5H3/t10-,12+,13-,14-,16-,17-,18+,20-/m1/s1.
What are the key properties of [(3aR,5R,5aS,6S,8R,8aS,9S,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate?
[(3aR,5R,5aS,6S,8R,8aS,9S,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate has a molecular weight of 364.44 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,5aS,6S,8R,8aS,9S,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 162861833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).