(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

C31H36F2O5 — CID 157296922

IUPAC(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
SMILESC=CC1CC[C@H]2c3ccc(OCC)c(F)c3OC2C1.CCOc1ccc2c(c1F)OC1CC(C=O)CC[C@@H]21
InChIInChI=1S/C16H19FO2.C15H17FO3/c1-3-10-5-6-11-12-7-8-13(18-4-2)15(17)16(12)19-14(11)9-10;1-2-18-12-6-5-11-10-4-3-9(8-17)7-13(10)19-15(11)14(12)16/h3,7-8,10-11,14H,1,4-6,9H2,2H3;5-6,8-10,13H,2-4,7H2,1H3/t10?,11-,14?;9?,10-,13?/m00/s1
InChIKeyBBLKRRASQPGUIY-OKHNWHRTSA-N
MW526.62 g/mol
LogP7.12
Rot. Bonds6

About (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

(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 (PubChem CID 157296922) has the molecular formula C31H36F2O5 and a molecular weight of 526.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157296922
Molecular FormulaC31H36F2O5
Molecular Weight526.62 g/mol
Exact Mass526.25
IUPAC Name(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
SMILESC=CC1CC[C@H]2c3ccc(OCC)c(F)c3OC2C1.CCOc1ccc2c(c1F)OC1CC(C=O)CC[C@@H]21
InChIInChI=1S/C16H19FO2.C15H17FO3/c1-3-10-5-6-11-12-7-8-13(18-4-2)15(17)16(12)19-14(11)9-10;1-2-18-12-6-5-11-10-4-3-9(8-17)7-13(10)19-15(11)14(12)16/h3,7-8,10-11,14H,1,4-6,9H2,2H3;5-6,8-10,13H,2-4,7H2,1H3/t10?,11-,14?;9?,10-,13?/m00/s1
InChIKeyBBLKRRASQPGUIY-OKHNWHRTSA-N
XLogP7.12
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 57.12
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'}

Analyze (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 with MolForge

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Related Compounds

(9bS)-7-ethoxy-6-fluoro-3-[(Z)-prop-1-enyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran
CID 58991871
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-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021165
5-(4-ethenylcyclohexyl)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021262
[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-ethenylcyclohexane-1-carboxylate
CID 149417043
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-propoxybenzene
CID 20621743
4-[[2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carbaldehyde
CID 102522412
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-prop-2-enoxybenzene
CID 163533849
disodium;(4-ethenylcyclohexyl)methanol;1-[(4-ethenylcyclohexyl)methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene;1-ethenyl-4-(iodomethyl)cyclohexane;hydride;oxido formate
CID 157405006
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730326
(5aR,9aS)-3-ethoxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-amine
CID 163796053

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC1CC[C@H]2c3ccc(OCC)c(F)c3OC2C1.CCOc1ccc2c(c1F)OC1CC(C=O)CC[C@@H]21.
What is the InChIKey of (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?
The InChIKey is BBLKRRASQPGUIY-OKHNWHRTSA-N. The full InChI is InChI=1S/C16H19FO2.C15H17FO3/c1-3-10-5-6-11-12-7-8-13(18-4-2)15(17)16(12)19-14(11)9-10;1-2-18-12-6-5-11-10-4-3-9(8-17)7-13(10)19-15(11)14(12)16/h3,7-8,10-11,14H,1,4-6,9H2,2H3;5-6,8-10,13H,2-4,7H2,1H3/t10?,11-,14?;9?,10-,13?/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 526.62 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157296922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).