[(3R,4aS,9bS)-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-3H-dibenzofuran-3-yl] acetate

C17H18O5 — CID 102185626

IUPAC[(3R,4aS,9bS)-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-3H-dibenzofuran-3-yl] acetate
SMILESCOc1cccc2c1O[C@H]1C[C@@H](OC(C)=O)C=C[C@@]21CC=O
InChIInChI=1S/C17H18O5/c1-11(19)21-12-6-7-17(8-9-18)13-4-3-5-14(20-2)16(13)22-15(17)10-12/h3-7,9,12,15H,8,10H2,1-2H3/t12-,15-,17+/m0/s1
InChIKeyOKFUYGUWROIYBT-YLQAJVPDSA-N
MW302.33 g/mol
LogP2.17
Rot. Bonds4

About [(3R,4aS,9bS)-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-3H-dibenzofuran-3-yl] acetate

[(3R,4aS,9bS)-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-3H-dibenzofuran-3-yl] acetate (PubChem CID 102185626) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is [(3R,4aS,9bS)-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-3H-dibenzofuran-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4aS,9bS)-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-3H-dibenzofuran-3-yl] acetate
PubChem CID102185626
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name[(3R,4aS,9bS)-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-3H-dibenzofuran-3-yl] acetate
SMILESCOc1cccc2c1O[C@H]1C[C@@H](OC(C)=O)C=C[C@@]21CC=O
InChIInChI=1S/C17H18O5/c1-11(19)21-12-6-7-17(8-9-18)13-4-3-5-14(20-2)16(13)22-15(17)10-12/h3-7,9,12,15H,8,10H2,1-2H3/t12-,15-,17+/m0/s1
InChIKeyOKFUYGUWROIYBT-YLQAJVPDSA-N
XLogP2.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] propanoate
CID 16667186
[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-amino-3-methylbutanoate
CID 70368425
[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-(1-phenylethyl)carbamate
CID 58027987
5-O-tert-butyl 1-O-[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] pentanedioate
CID 58235480
[(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] acetate
CID 70948487
[(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 16666594
[(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 44594954
[(3S,4aS,9bR)-6-methoxy-9b-[(Z)-2-methoxyethenyl]-2,3,4,4a-tetrahydro-1H-dibenzofuran-3-yl]oxy-tert-butyl-dimethylsilane
CID 11200139
[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 1-methyl-4H-pyridine-3-carboxylate
CID 58966772
2-[(1R,4S,4aR,9bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-1H-dibenzofuran-1-yl]acetaldehyde
CID 71540326
[(1S,13R)-8-methoxy-4-methyl-10-oxa-4-azatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-yl] 4-methylbenzoate
CID 130439274
4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-4-oxobutanoic acid
CID 58872788

Frequently Asked Questions

What is the IUPAC name of [(3R,4aS,9bS)-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-3H-dibenzofuran-3-yl] acetate?
The IUPAC name of [(3R,4aS,9bS)-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-3H-dibenzofuran-3-yl] acetate (CID 102185626) is [(3R,4aS,9bS)-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-3H-dibenzofuran-3-yl] acetate.
What is the SMILES notation for [(3R,4aS,9bS)-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-3H-dibenzofuran-3-yl] acetate?
The canonical SMILES for [(3R,4aS,9bS)-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-3H-dibenzofuran-3-yl] acetate is COc1cccc2c1O[C@H]1C[C@@H](OC(C)=O)C=C[C@@]21CC=O.
What is the InChIKey of [(3R,4aS,9bS)-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-3H-dibenzofuran-3-yl] acetate?
The InChIKey is OKFUYGUWROIYBT-YLQAJVPDSA-N. The full InChI is InChI=1S/C17H18O5/c1-11(19)21-12-6-7-17(8-9-18)13-4-3-5-14(20-2)16(13)22-15(17)10-12/h3-7,9,12,15H,8,10H2,1-2H3/t12-,15-,17+/m0/s1.
What are the key properties of [(3R,4aS,9bS)-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-3H-dibenzofuran-3-yl] acetate?
[(3R,4aS,9bS)-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-3H-dibenzofuran-3-yl] acetate has a molecular weight of 302.33 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aS,9bS)-6-methoxy-9b-(2-oxoethyl)-4,4a-dihydro-3H-dibenzofuran-3-yl] acetate is sourced from PubChem (CID 102185626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).