(5-acetyloxy-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate

C21H26O7 — CID 163104874

IUPAC(5-acetyloxy-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate
SMILESC=C1C(=O)OC2C1C(OC(=O)C(C)C)C(OC(C)=O)C(C)=C1C=CC(C)(O)C12
InChIInChI=1S/C21H26O7/c1-9(2)19(23)28-18-14-11(4)20(24)27-17(14)15-13(7-8-21(15,6)25)10(3)16(18)26-12(5)22/h7-9,14-18,25H,4H2,1-3,5-6H3
InChIKeyLIDRUBLEQLQTIW-UHFFFAOYSA-N
MW390.43 g/mol
LogP1.85
Rot. Bonds3

About (5-acetyloxy-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate

(5-acetyloxy-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate (PubChem CID 163104874) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is (5-acetyloxy-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(5-acetyloxy-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate
PubChem CID163104874
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name(5-acetyloxy-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate
SMILESC=C1C(=O)OC2C1C(OC(=O)C(C)C)C(OC(C)=O)C(C)=C1C=CC(C)(O)C12
InChIInChI=1S/C21H26O7/c1-9(2)19(23)28-18-14-11(4)20(24)27-17(14)15-13(7-8-21(15,6)25)10(3)16(18)26-12(5)22/h7-9,14-18,25H,4H2,1-3,5-6H3
InChIKeyLIDRUBLEQLQTIW-UHFFFAOYSA-N
XLogP1.85
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3aS,4R,5R,6S,6aS,7R,9aR,9bR)-5,7-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate
CID 15720098
[(3aS,4R,5R,6S,6aR,9R,9aS,9bS)-5-acetyloxy-9-hydroperoxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
CID 10574335
[(3aR,4R,5R,6S,6aS,9S,9aS,9bR)-5-acetyloxy-9-hydroperoxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
CID 163030883
[(3aS,4R,5R,6aS,9aR,9bS)-5-acetyloxy-6a-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162984626
(4-acetyloxy-8-hydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,8a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate
CID 162941413
[(3aR,4R,5R,6S,6aR,7R,9aS,9bR)-7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] 2-methylpropanoate
CID 163071379
[(3aR,4S,5S,6R,6aR,7S,9aS,9bS)-7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] 2-methylpropanoate
CID 163071380
[(3aS,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 162850859
[(9R)-9-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
CID 171036244
[(3aR,4S,6R,7Z,10E,11aS)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 162938299
[(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
(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

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate?
The IUPAC name of (5-acetyloxy-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate (CID 163104874) is (5-acetyloxy-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate.
What is the SMILES notation for (5-acetyloxy-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate?
The canonical SMILES for (5-acetyloxy-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate is C=C1C(=O)OC2C1C(OC(=O)C(C)C)C(OC(C)=O)C(C)=C1C=CC(C)(O)C12.
What is the InChIKey of (5-acetyloxy-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate?
The InChIKey is LIDRUBLEQLQTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O7/c1-9(2)19(23)28-18-14-11(4)20(24)27-17(14)15-13(7-8-21(15,6)25)10(3)16(18)26-12(5)22/h7-9,14-18,25H,4H2,1-3,5-6H3.
What are the key properties of (5-acetyloxy-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate?
(5-acetyloxy-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate has a molecular weight of 390.43 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate is sourced from PubChem (CID 163104874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).