[(3R,3aS,4R,4aR,9aS,9bR)-4a-hydroxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydro-3H-azuleno[1,2-b]furan-4-yl] 2-methylpropanoate

C19H26O5 — CID 162985420

IUPAC[(3R,3aS,4R,4aR,9aS,9bR)-4a-hydroxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydro-3H-azuleno[1,2-b]furan-4-yl] 2-methylpropanoate
SMILESC=C1CCC=C(C)[C@@]2(O)[C@H](OC(=O)C(C)C)[C@@H]3[C@@H](OC(=O)[C@@H]3C)[C@H]12
InChIInChI=1S/C19H26O5/c1-9(2)17(20)24-16-13-12(5)18(21)23-15(13)14-10(3)7-6-8-11(4)19(14,16)22/h8-9,12-16,22H,3,6-7H2,1-2,4-5H3/t12-,13+,14+,15-,16-,19+/m1/s1
InChIKeyDAVDCPBTHVRYEI-OMDXXEBNSA-N
MW334.41 g/mol
LogP2.39
Rot. Bonds2

About [(3R,3aS,4R,4aR,9aS,9bR)-4a-hydroxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydro-3H-azuleno[1,2-b]furan-4-yl] 2-methylpropanoate

[(3R,3aS,4R,4aR,9aS,9bR)-4a-hydroxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydro-3H-azuleno[1,2-b]furan-4-yl] 2-methylpropanoate (PubChem CID 162985420) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is [(3R,3aS,4R,4aR,9aS,9bR)-4a-hydroxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydro-3H-azuleno[1,2-b]furan-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3R,3aS,4R,4aR,9aS,9bR)-4a-hydroxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydro-3H-azuleno[1,2-b]furan-4-yl] 2-methylpropanoate
PubChem CID162985420
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name[(3R,3aS,4R,4aR,9aS,9bR)-4a-hydroxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydro-3H-azuleno[1,2-b]furan-4-yl] 2-methylpropanoate
SMILESC=C1CCC=C(C)[C@@]2(O)[C@H](OC(=O)C(C)C)[C@@H]3[C@@H](OC(=O)[C@@H]3C)[C@H]12
InChIInChI=1S/C19H26O5/c1-9(2)17(20)24-16-13-12(5)18(21)23-15(13)14-10(3)7-6-8-11(4)19(14,16)22/h8-9,12-16,22H,3,6-7H2,1-2,4-5H3/t12-,13+,14+,15-,16-,19+/m1/s1
InChIKeyDAVDCPBTHVRYEI-OMDXXEBNSA-N
XLogP2.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,3aS,4R,4aR,9aS,9bR)-4a-hydroxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydro-3H-azuleno[1,2-b]furan-4-yl] 2-methylpropanoate with MolForge

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Related Compounds

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[(3R,3aS,4R,4aR,9aS,9bR)-4a-hydroxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydro-3H-azuleno[1,2-b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
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Saharanolide A
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6Alpha-Acetoxyisoinuviscolide
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CID 11139916

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4R,4aR,9aS,9bR)-4a-hydroxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydro-3H-azuleno[1,2-b]furan-4-yl] 2-methylpropanoate?
The IUPAC name of [(3R,3aS,4R,4aR,9aS,9bR)-4a-hydroxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydro-3H-azuleno[1,2-b]furan-4-yl] 2-methylpropanoate (CID 162985420) is [(3R,3aS,4R,4aR,9aS,9bR)-4a-hydroxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydro-3H-azuleno[1,2-b]furan-4-yl] 2-methylpropanoate.
What is the SMILES notation for [(3R,3aS,4R,4aR,9aS,9bR)-4a-hydroxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydro-3H-azuleno[1,2-b]furan-4-yl] 2-methylpropanoate?
The canonical SMILES for [(3R,3aS,4R,4aR,9aS,9bR)-4a-hydroxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydro-3H-azuleno[1,2-b]furan-4-yl] 2-methylpropanoate is C=C1CCC=C(C)[C@@]2(O)[C@H](OC(=O)C(C)C)[C@@H]3[C@@H](OC(=O)[C@@H]3C)[C@H]12.
What is the InChIKey of [(3R,3aS,4R,4aR,9aS,9bR)-4a-hydroxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydro-3H-azuleno[1,2-b]furan-4-yl] 2-methylpropanoate?
The InChIKey is DAVDCPBTHVRYEI-OMDXXEBNSA-N. The full InChI is InChI=1S/C19H26O5/c1-9(2)17(20)24-16-13-12(5)18(21)23-15(13)14-10(3)7-6-8-11(4)19(14,16)22/h8-9,12-16,22H,3,6-7H2,1-2,4-5H3/t12-,13+,14+,15-,16-,19+/m1/s1.
What are the key properties of [(3R,3aS,4R,4aR,9aS,9bR)-4a-hydroxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydro-3H-azuleno[1,2-b]furan-4-yl] 2-methylpropanoate?
[(3R,3aS,4R,4aR,9aS,9bR)-4a-hydroxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydro-3H-azuleno[1,2-b]furan-4-yl] 2-methylpropanoate has a molecular weight of 334.41 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4R,4aR,9aS,9bR)-4a-hydroxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydro-3H-azuleno[1,2-b]furan-4-yl] 2-methylpropanoate is sourced from PubChem (CID 162985420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).