[(3aS,5R,5aR,8aR)-1,5,8-trimethyl-2-oxo-3a,4,5a,6,8a,9-hexahydroazuleno[6,7-b]furan-5-yl] acetate

C17H22O4 — CID 10827360

IUPAC[(3aS,5R,5aR,8aR)-1,5,8-trimethyl-2-oxo-3a,4,5a,6,8a,9-hexahydroazuleno[6,7-b]furan-5-yl] acetate
SMILESCC(=O)O[C@]1(C)C[C@@H]2OC(=O)C(C)=C2C[C@H]2C(C)=CC[C@H]21
InChIInChI=1S/C17H22O4/c1-9-5-6-14-12(9)7-13-10(2)16(19)20-15(13)8-17(14,4)21-11(3)18/h5,12,14-15H,6-8H2,1-4H3/t12-,14+,15-,17+/m0/s1
InChIKeySNRYBWSIEHPBRX-PWXKEOIMSA-N
MW290.36 g/mol
LogP2.93
Rot. Bonds1

About [(3aS,5R,5aR,8aR)-1,5,8-trimethyl-2-oxo-3a,4,5a,6,8a,9-hexahydroazuleno[6,7-b]furan-5-yl] acetate

[(3aS,5R,5aR,8aR)-1,5,8-trimethyl-2-oxo-3a,4,5a,6,8a,9-hexahydroazuleno[6,7-b]furan-5-yl] acetate (PubChem CID 10827360) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(3aS,5R,5aR,8aR)-1,5,8-trimethyl-2-oxo-3a,4,5a,6,8a,9-hexahydroazuleno[6,7-b]furan-5-yl] acetate.

Molecular Properties

Compound Name[(3aS,5R,5aR,8aR)-1,5,8-trimethyl-2-oxo-3a,4,5a,6,8a,9-hexahydroazuleno[6,7-b]furan-5-yl] acetate
PubChem CID10827360
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(3aS,5R,5aR,8aR)-1,5,8-trimethyl-2-oxo-3a,4,5a,6,8a,9-hexahydroazuleno[6,7-b]furan-5-yl] acetate
SMILESCC(=O)O[C@]1(C)C[C@@H]2OC(=O)C(C)=C2C[C@H]2C(C)=CC[C@H]21
InChIInChI=1S/C17H22O4/c1-9-5-6-14-12(9)7-13-10(2)16(19)20-15(13)8-17(14,4)21-11(3)18/h5,12,14-15H,6-8H2,1-4H3/t12-,14+,15-,17+/m0/s1
InChIKeySNRYBWSIEHPBRX-PWXKEOIMSA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aS,5R,5aR,8aR)-1,5,8-trimethyl-2-oxo-3a,4,5a,6,8a,9-hexahydroazuleno[6,7-b]furan-5-yl] acetate with MolForge

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Related Compounds

5-hydroxy-1,5,8-trimethyl-3a,4,5a,6,8a,9-hexahydroazuleno[6,5-b]furan-2-one
CID 85256299
(3aS,5R,5aR,8aR)-5-hydroxy-1,5,8-trimethyl-3a,4,5a,6,8a,9-hexahydroazuleno[6,5-b]furan-2-one
CID 10753082
[(9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl] acetate
CID 163040427
(9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl) acetate
CID 163040426
[(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 122367736
(3,8a-dimethyl-2-oxo-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-5-yl)methyl acetate
CID 85291644
(4aR,5R,6R,8aR,9aS)-6-hydroxy-3,5,8a-trimethyl-4,4a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 10911943
(4aS,8R,8aS,9aS)-4a,8-dihydroxy-3,5,8a-trimethyl-7,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 162959301
[(3S,3aR,4S,6S,6aS,9aS,9bS)-6-acetyloxy-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162923195
7-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 5316022
(4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,5-dione
CID 71573616
(4aR,8R,8aR,9aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 51692910

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,5aR,8aR)-1,5,8-trimethyl-2-oxo-3a,4,5a,6,8a,9-hexahydroazuleno[6,7-b]furan-5-yl] acetate?
The IUPAC name of [(3aS,5R,5aR,8aR)-1,5,8-trimethyl-2-oxo-3a,4,5a,6,8a,9-hexahydroazuleno[6,7-b]furan-5-yl] acetate (CID 10827360) is [(3aS,5R,5aR,8aR)-1,5,8-trimethyl-2-oxo-3a,4,5a,6,8a,9-hexahydroazuleno[6,7-b]furan-5-yl] acetate.
What is the SMILES notation for [(3aS,5R,5aR,8aR)-1,5,8-trimethyl-2-oxo-3a,4,5a,6,8a,9-hexahydroazuleno[6,7-b]furan-5-yl] acetate?
The canonical SMILES for [(3aS,5R,5aR,8aR)-1,5,8-trimethyl-2-oxo-3a,4,5a,6,8a,9-hexahydroazuleno[6,7-b]furan-5-yl] acetate is CC(=O)O[C@]1(C)C[C@@H]2OC(=O)C(C)=C2C[C@H]2C(C)=CC[C@H]21.
What is the InChIKey of [(3aS,5R,5aR,8aR)-1,5,8-trimethyl-2-oxo-3a,4,5a,6,8a,9-hexahydroazuleno[6,7-b]furan-5-yl] acetate?
The InChIKey is SNRYBWSIEHPBRX-PWXKEOIMSA-N. The full InChI is InChI=1S/C17H22O4/c1-9-5-6-14-12(9)7-13-10(2)16(19)20-15(13)8-17(14,4)21-11(3)18/h5,12,14-15H,6-8H2,1-4H3/t12-,14+,15-,17+/m0/s1.
What are the key properties of [(3aS,5R,5aR,8aR)-1,5,8-trimethyl-2-oxo-3a,4,5a,6,8a,9-hexahydroazuleno[6,7-b]furan-5-yl] acetate?
[(3aS,5R,5aR,8aR)-1,5,8-trimethyl-2-oxo-3a,4,5a,6,8a,9-hexahydroazuleno[6,7-b]furan-5-yl] acetate has a molecular weight of 290.36 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,5aR,8aR)-1,5,8-trimethyl-2-oxo-3a,4,5a,6,8a,9-hexahydroazuleno[6,7-b]furan-5-yl] acetate is sourced from PubChem (CID 10827360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).