(1S,2R,10R,11R)-5-fluoro-7-methyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one

C18H13FO2 — CID 162398513

IUPAC(1S,2R,10R,11R)-5-fluoro-7-methyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one
SMILESCc1cc(F)cc2c1C(=O)[C@@H]1[C@H]2[C@@H]2O[C@H]1c1ccccc12
InChIInChI=1S/C18H13FO2/c1-8-6-9(19)7-12-13(8)16(20)15-14(12)17-10-4-2-3-5-11(10)18(15)21-17/h2-7,14-15,17-18H,1H3/t14-,15-,17+,18-/m0/s1
InChIKeyBTPRAGLVLBLASU-ONIAQPFYSA-N
MW280.30 g/mol
LogP3.86
Rot. Bonds

About (1S,2R,10R,11R)-5-fluoro-7-methyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one

(1S,2R,10R,11R)-5-fluoro-7-methyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one (PubChem CID 162398513) has the molecular formula C18H13FO2 and a molecular weight of 280.30 g/mol. Its IUPAC name is (1S,2R,10R,11R)-5-fluoro-7-methyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one.

Molecular Properties

Compound Name(1S,2R,10R,11R)-5-fluoro-7-methyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one
PubChem CID162398513
Molecular FormulaC18H13FO2
Molecular Weight280.30 g/mol
Exact Mass280.09
IUPAC Name(1S,2R,10R,11R)-5-fluoro-7-methyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one
SMILESCc1cc(F)cc2c1C(=O)[C@@H]1[C@H]2[C@@H]2O[C@H]1c1ccccc12
InChIInChI=1S/C18H13FO2/c1-8-6-9(19)7-12-13(8)16(20)15-14(12)17-10-4-2-3-5-11(10)18(15)21-17/h2-7,14-15,17-18H,1H3/t14-,15-,17+,18-/m0/s1
InChIKeyBTPRAGLVLBLASU-ONIAQPFYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2R,10R,11R)-5-fluoro-7-methyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,11R)-5-fluoro-7-methyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one?
The IUPAC name of (1S,2R,10R,11R)-5-fluoro-7-methyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one (CID 162398513) is (1S,2R,10R,11R)-5-fluoro-7-methyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one.
What is the SMILES notation for (1S,2R,10R,11R)-5-fluoro-7-methyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one?
The canonical SMILES for (1S,2R,10R,11R)-5-fluoro-7-methyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one is Cc1cc(F)cc2c1C(=O)[C@@H]1[C@H]2[C@@H]2O[C@H]1c1ccccc12.
What is the InChIKey of (1S,2R,10R,11R)-5-fluoro-7-methyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one?
The InChIKey is BTPRAGLVLBLASU-ONIAQPFYSA-N. The full InChI is InChI=1S/C18H13FO2/c1-8-6-9(19)7-12-13(8)16(20)15-14(12)17-10-4-2-3-5-11(10)18(15)21-17/h2-7,14-15,17-18H,1H3/t14-,15-,17+,18-/m0/s1.
What are the key properties of (1S,2R,10R,11R)-5-fluoro-7-methyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one?
(1S,2R,10R,11R)-5-fluoro-7-methyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one has a molecular weight of 280.30 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10R,11R)-5-fluoro-7-methyl-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaen-9-one is sourced from PubChem (CID 162398513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).