(1S,9R,10R)-10-[(4-fluorophenyl)methoxymethyl]-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one

C19H17FO5 — CID 11313933

IUPAC(1S,9R,10R)-10-[(4-fluorophenyl)methoxymethyl]-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCO[C@@]12O[C@H](COCc3ccc(F)cc3)[C@@H](O1)C(=O)c1ccccc12
InChIInChI=1S/C19H17FO5/c1-22-19-15-5-3-2-4-14(15)17(21)18(25-19)16(24-19)11-23-10-12-6-8-13(20)9-7-12/h2-9,16,18H,10-11H2,1H3/t16-,18-,19+/m1/s1
InChIKeyUEXJNPDRUHUOIC-QRQLOZEOSA-N
MW344.34 g/mol
LogP2.78
Rot. Bonds5

About (1S,9R,10R)-10-[(4-fluorophenyl)methoxymethyl]-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one

(1S,9R,10R)-10-[(4-fluorophenyl)methoxymethyl]-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (PubChem CID 11313933) has the molecular formula C19H17FO5 and a molecular weight of 344.34 g/mol. Its IUPAC name is (1S,9R,10R)-10-[(4-fluorophenyl)methoxymethyl]-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.

Molecular Properties

Compound Name(1S,9R,10R)-10-[(4-fluorophenyl)methoxymethyl]-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
PubChem CID11313933
Molecular FormulaC19H17FO5
Molecular Weight344.34 g/mol
Exact Mass344.11
IUPAC Name(1S,9R,10R)-10-[(4-fluorophenyl)methoxymethyl]-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCO[C@@]12O[C@H](COCc3ccc(F)cc3)[C@@H](O1)C(=O)c1ccccc12
InChIInChI=1S/C19H17FO5/c1-22-19-15-5-3-2-4-14(15)17(21)18(25-19)16(24-19)11-23-10-12-6-8-13(20)9-7-12/h2-9,16,18H,10-11H2,1H3/t16-,18-,19+/m1/s1
InChIKeyUEXJNPDRUHUOIC-QRQLOZEOSA-N
XLogP2.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,9R,10R)-10-[(4-fluorophenyl)methoxymethyl]-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one with MolForge

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Related Compounds

(13S)-13-butyl-12,21-dioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione
CID 24871419
(3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-fluorophenyl)-3,4-bis(phenylmethoxy)butan-1-one
CID 101183414
[(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 11153319
7H-3,11b-Epoxy-2H-naphtho(1,2-b)(1,4)dioxepin-7-one, 6-cyclohexyl-3,4-dihydro-
CID 341853
[(4aR,6S,7R,8S,8aR)-7-fluoro-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-phenylmethanone
CID 18658036
(2E,5S,9S,11Z,13R,14S)-21-fluoro-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione
CID 58305118
(2S,4R,6R)-17-fluoro-4-(phenylmethoxymethyl)-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-one
CID 58948742
2-(4-ethylphenyl)-1-[(3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-fluorospiro[1H-2-benzofuran-3,2'-oxane]-5-yl]ethanone
CID 68077535
methyl 2-[(2R,3R,4R)-3-benzoyloxy-4-fluoro-4-methyl-5-oxooxolan-2-yl]benzoate
CID 75409825
4-Benzoyl-5-(4-fluorophenyl)-1,3-dioxolan-2-one
CID 75988258
phenyl-[2-[(3S,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-2-fluoro-1,8-dioxaspiro[2.5]octan-2-yl]phenyl]methanone
CID 89143969
methyl 2-[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]benzoate
CID 153535484

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-10-[(4-fluorophenyl)methoxymethyl]-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The IUPAC name of (1S,9R,10R)-10-[(4-fluorophenyl)methoxymethyl]-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (CID 11313933) is (1S,9R,10R)-10-[(4-fluorophenyl)methoxymethyl]-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.
What is the SMILES notation for (1S,9R,10R)-10-[(4-fluorophenyl)methoxymethyl]-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The canonical SMILES for (1S,9R,10R)-10-[(4-fluorophenyl)methoxymethyl]-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is CO[C@@]12O[C@H](COCc3ccc(F)cc3)[C@@H](O1)C(=O)c1ccccc12.
What is the InChIKey of (1S,9R,10R)-10-[(4-fluorophenyl)methoxymethyl]-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The InChIKey is UEXJNPDRUHUOIC-QRQLOZEOSA-N. The full InChI is InChI=1S/C19H17FO5/c1-22-19-15-5-3-2-4-14(15)17(21)18(25-19)16(24-19)11-23-10-12-6-8-13(20)9-7-12/h2-9,16,18H,10-11H2,1H3/t16-,18-,19+/m1/s1.
What are the key properties of (1S,9R,10R)-10-[(4-fluorophenyl)methoxymethyl]-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
(1S,9R,10R)-10-[(4-fluorophenyl)methoxymethyl]-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one has a molecular weight of 344.34 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-10-[(4-fluorophenyl)methoxymethyl]-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is sourced from PubChem (CID 11313933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).