(1R,8S)-4-bromo-12-(2-fluoropropan-2-yl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene

C17H14BrFO — CID 140757448

IUPAC(1R,8S)-4-bromo-12-(2-fluoropropan-2-yl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene
SMILESCC(C)(F)c1ccc2c(c1)[C@H]1O[C@@H]2c2ccc(Br)cc21
InChIInChI=1S/C17H14BrFO/c1-17(2,19)9-3-5-11-13(7-9)16-14-8-10(18)4-6-12(14)15(11)20-16/h3-8,15-16H,1-2H3/t15-,16+/m0/s1
InChIKeyLOVKECPPJWOWPQ-JKSUJKDBSA-N
MW333.20 g/mol
LogP5.18
Rot. Bonds1

About (1R,8S)-4-bromo-12-(2-fluoropropan-2-yl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene

(1R,8S)-4-bromo-12-(2-fluoropropan-2-yl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene (PubChem CID 140757448) has the molecular formula C17H14BrFO and a molecular weight of 333.20 g/mol. Its IUPAC name is (1R,8S)-4-bromo-12-(2-fluoropropan-2-yl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene.

Molecular Properties

Compound Name(1R,8S)-4-bromo-12-(2-fluoropropan-2-yl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene
PubChem CID140757448
Molecular FormulaC17H14BrFO
Molecular Weight333.20 g/mol
Exact Mass332.02
IUPAC Name(1R,8S)-4-bromo-12-(2-fluoropropan-2-yl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene
SMILESCC(C)(F)c1ccc2c(c1)[C@H]1O[C@@H]2c2ccc(Br)cc21
InChIInChI=1S/C17H14BrFO/c1-17(2,19)9-3-5-11-13(7-9)16-14-8-10(18)4-6-12(14)15(11)20-16/h3-8,15-16H,1-2H3/t15-,16+/m0/s1
InChIKeyLOVKECPPJWOWPQ-JKSUJKDBSA-N
XLogP5.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.20
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,8S)-4-bromo-12-(2-fluoropropan-2-yl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene with MolForge

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Related Compounds

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(1R,8S)-4-bromo-12-(1,1-difluoroethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene
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Frequently Asked Questions

What is the IUPAC name of (1R,8S)-4-bromo-12-(2-fluoropropan-2-yl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene?
The IUPAC name of (1R,8S)-4-bromo-12-(2-fluoropropan-2-yl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene (CID 140757448) is (1R,8S)-4-bromo-12-(2-fluoropropan-2-yl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene.
What is the SMILES notation for (1R,8S)-4-bromo-12-(2-fluoropropan-2-yl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene?
The canonical SMILES for (1R,8S)-4-bromo-12-(2-fluoropropan-2-yl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene is CC(C)(F)c1ccc2c(c1)[C@H]1O[C@@H]2c2ccc(Br)cc21.
What is the InChIKey of (1R,8S)-4-bromo-12-(2-fluoropropan-2-yl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene?
The InChIKey is LOVKECPPJWOWPQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H14BrFO/c1-17(2,19)9-3-5-11-13(7-9)16-14-8-10(18)4-6-12(14)15(11)20-16/h3-8,15-16H,1-2H3/t15-,16+/m0/s1.
What are the key properties of (1R,8S)-4-bromo-12-(2-fluoropropan-2-yl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene?
(1R,8S)-4-bromo-12-(2-fluoropropan-2-yl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene has a molecular weight of 333.20 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-4-bromo-12-(2-fluoropropan-2-yl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene is sourced from PubChem (CID 140757448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).