(9bS)-7-ethoxy-6-fluoro-3-[(Z)-prop-1-enyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran

C17H21FO2 — CID 58991871

IUPAC(9bS)-7-ethoxy-6-fluoro-3-[(Z)-prop-1-enyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran
SMILESC/C=C\C1CC[C@H]2c3ccc(OCC)c(F)c3OC2C1
InChIInChI=1S/C17H21FO2/c1-3-5-11-6-7-12-13-8-9-14(19-4-2)16(18)17(13)20-15(12)10-11/h3,5,8-9,11-12,15H,4,6-7,10H2,1-2H3/b5-3-/t11?,12-,15?/m0/s1
InChIKeyRQFHBVIQPDDGTD-SNJJGMRWSA-N
MW276.35 g/mol
LogP4.45
Rot. Bonds3

About (9bS)-7-ethoxy-6-fluoro-3-[(Z)-prop-1-enyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran

(9bS)-7-ethoxy-6-fluoro-3-[(Z)-prop-1-enyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran (PubChem CID 58991871) has the molecular formula C17H21FO2 and a molecular weight of 276.35 g/mol. Its IUPAC name is (9bS)-7-ethoxy-6-fluoro-3-[(Z)-prop-1-enyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran.

Molecular Properties

Compound Name(9bS)-7-ethoxy-6-fluoro-3-[(Z)-prop-1-enyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran
PubChem CID58991871
Molecular FormulaC17H21FO2
Molecular Weight276.35 g/mol
Exact Mass276.15
IUPAC Name(9bS)-7-ethoxy-6-fluoro-3-[(Z)-prop-1-enyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran
SMILESC/C=C\C1CC[C@H]2c3ccc(OCC)c(F)c3OC2C1
InChIInChI=1S/C17H21FO2/c1-3-5-11-6-7-12-13-8-9-14(19-4-2)16(18)17(13)20-15(12)10-11/h3,5,8-9,11-12,15H,4,6-7,10H2,1-2H3/b5-3-/t11?,12-,15?/m0/s1
InChIKeyRQFHBVIQPDDGTD-SNJJGMRWSA-N
XLogP4.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (9bS)-7-ethoxy-6-fluoro-3-[(Z)-prop-1-enyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran with MolForge

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Related Compounds

(9bS)-3-ethenyl-7-ethoxy-6-fluoro-1,2,3,4,4a,9b-hexahydrodibenzofuran;(9bS)-7-ethoxy-6-fluoro-1,2,3,4,4a,9b-hexahydrodibenzofuran-3-carbaldehyde
CID 157296922
4-[(3R,4aR,9bS)-7-ethoxy-6-fluoro-1,2,3,4,4a,9b-hexahydrodibenzofuran-3-yl]cyclohexan-1-one;(3R,4aR,9bS)-7-ethoxy-6-fluoro-3-[4-(methoxymethylidene)cyclohexyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran
CID 161126258
(9bS)-7-ethoxy-3-(4-ethoxy-2,3-difluorophenyl)-6-fluoro-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-ol
CID 58991888
5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 58021249
2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-prop-1-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 77440399
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane
CID 91556430
2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 77440385
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dithiane
CID 20621795
1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 77470994
1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
CID 77469245
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]-1,3-dioxane
CID 20621793
2-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-prop-1-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 77440427

Frequently Asked Questions

What is the IUPAC name of (9bS)-7-ethoxy-6-fluoro-3-[(Z)-prop-1-enyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran?
The IUPAC name of (9bS)-7-ethoxy-6-fluoro-3-[(Z)-prop-1-enyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran (CID 58991871) is (9bS)-7-ethoxy-6-fluoro-3-[(Z)-prop-1-enyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran.
What is the SMILES notation for (9bS)-7-ethoxy-6-fluoro-3-[(Z)-prop-1-enyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran?
The canonical SMILES for (9bS)-7-ethoxy-6-fluoro-3-[(Z)-prop-1-enyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran is C/C=C\C1CC[C@H]2c3ccc(OCC)c(F)c3OC2C1.
What is the InChIKey of (9bS)-7-ethoxy-6-fluoro-3-[(Z)-prop-1-enyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran?
The InChIKey is RQFHBVIQPDDGTD-SNJJGMRWSA-N. The full InChI is InChI=1S/C17H21FO2/c1-3-5-11-6-7-12-13-8-9-14(19-4-2)16(18)17(13)20-15(12)10-11/h3,5,8-9,11-12,15H,4,6-7,10H2,1-2H3/b5-3-/t11?,12-,15?/m0/s1.
What are the key properties of (9bS)-7-ethoxy-6-fluoro-3-[(Z)-prop-1-enyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran?
(9bS)-7-ethoxy-6-fluoro-3-[(Z)-prop-1-enyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran has a molecular weight of 276.35 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9bS)-7-ethoxy-6-fluoro-3-[(Z)-prop-1-enyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran is sourced from PubChem (CID 58991871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).