(1S,2R,6R,8R,9S)-8-[[(E)-2-(4-fluorophenyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C20H25FO6 — CID 135062672

IUPAC(1S,2R,6R,8R,9S)-8-[[(E)-2-(4-fluorophenyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CO/C=C/c1ccc(F)cc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C20H25FO6/c1-19(2)24-15-14(11-22-10-9-12-5-7-13(21)8-6-12)23-18-17(16(15)25-19)26-20(3,4)27-18/h5-10,14-18H,11H2,1-4H3/b10-9+/t14-,15+,16+,17-,18-/m1/s1
InChIKeyHGOUCKAQFMHVLQ-JWMFYKTGSA-N
MW380.41 g/mol
LogP3.21
Rot. Bonds4

About (1S,2R,6R,8R,9S)-8-[[(E)-2-(4-fluorophenyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1S,2R,6R,8R,9S)-8-[[(E)-2-(4-fluorophenyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 135062672) has the molecular formula C20H25FO6 and a molecular weight of 380.41 g/mol. Its IUPAC name is (1S,2R,6R,8R,9S)-8-[[(E)-2-(4-fluorophenyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8R,9S)-8-[[(E)-2-(4-fluorophenyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID135062672
Molecular FormulaC20H25FO6
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name(1S,2R,6R,8R,9S)-8-[[(E)-2-(4-fluorophenyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CO/C=C/c1ccc(F)cc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C20H25FO6/c1-19(2)24-15-14(11-22-10-9-12-5-7-13(21)8-6-12)23-18-17(16(15)25-19)26-20(3,4)27-18/h5-10,14-18H,11H2,1-4H3/b10-9+/t14-,15+,16+,17-,18-/m1/s1
InChIKeyHGOUCKAQFMHVLQ-JWMFYKTGSA-N
XLogP3.21
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (1S,2R,6R,8R,9S)-8-[[(E)-2-(4-fluorophenyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Related Compounds

(1R,2R,6S,8S,9R)-8-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11896203
(2R,6R,8R)-8-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134973745
4-fluoro-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]benzamide
CID 44514827
(1R,2R,6R,8R,9R)-8-(benzhydryloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 101089350
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(propoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 7014196
(1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-(propoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 7387998
(1S,2R,6R,8R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 70895184
(1S,2R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 138721407
(1S,2R,8R,9S)-8-[(2-bromophenyl)methoxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 90989639
[(6S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
CID 169438641
[(2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
CID 59721089
CID 52937390
CID 52937390

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9S)-8-[[(E)-2-(4-fluorophenyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8R,9S)-8-[[(E)-2-(4-fluorophenyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 135062672) is (1S,2R,6R,8R,9S)-8-[[(E)-2-(4-fluorophenyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,8R,9S)-8-[[(E)-2-(4-fluorophenyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8R,9S)-8-[[(E)-2-(4-fluorophenyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CC1(C)O[C@H]2[C@@H](O1)[C@@H](CO/C=C/c1ccc(F)cc1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S,2R,6R,8R,9S)-8-[[(E)-2-(4-fluorophenyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is HGOUCKAQFMHVLQ-JWMFYKTGSA-N. The full InChI is InChI=1S/C20H25FO6/c1-19(2)24-15-14(11-22-10-9-12-5-7-13(21)8-6-12)23-18-17(16(15)25-19)26-20(3,4)27-18/h5-10,14-18H,11H2,1-4H3/b10-9+/t14-,15+,16+,17-,18-/m1/s1.
What are the key properties of (1S,2R,6R,8R,9S)-8-[[(E)-2-(4-fluorophenyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8R,9S)-8-[[(E)-2-(4-fluorophenyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 380.41 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9S)-8-[[(E)-2-(4-fluorophenyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 135062672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).