(1R,10S,13R)-4-bromo-1,5,10,13-tetramethyl-8-oxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene

C16H21BrO — CID 44576287

IUPAC(1R,10S,13R)-4-bromo-1,5,10,13-tetramethyl-8-oxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene
SMILESCc1cc2c(cc1Br)[C@]1(C)CC[C@](C)(CO2)[C@@H]1C
InChIInChI=1S/C16H21BrO/c1-10-7-14-12(8-13(10)17)16(4)6-5-15(3,9-18-14)11(16)2/h7-8,11H,5-6,9H2,1-4H3/t11-,15+,16+/m0/s1
InChIKeyYWFBAVMDQGSKKV-IUIKQTSFSA-N
MW309.25 g/mol
LogP4.84
Rot. Bonds

About (1R,10S,13R)-4-bromo-1,5,10,13-tetramethyl-8-oxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene

(1R,10S,13R)-4-bromo-1,5,10,13-tetramethyl-8-oxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene (PubChem CID 44576287) has the molecular formula C16H21BrO and a molecular weight of 309.25 g/mol. Its IUPAC name is (1R,10S,13R)-4-bromo-1,5,10,13-tetramethyl-8-oxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,10S,13R)-4-bromo-1,5,10,13-tetramethyl-8-oxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene
PubChem CID44576287
Molecular FormulaC16H21BrO
Molecular Weight309.25 g/mol
Exact Mass308.08
IUPAC Name(1R,10S,13R)-4-bromo-1,5,10,13-tetramethyl-8-oxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene
SMILESCc1cc2c(cc1Br)[C@]1(C)CC[C@](C)(CO2)[C@@H]1C
InChIInChI=1S/C16H21BrO/c1-10-7-14-12(8-13(10)17)16(4)6-5-15(3,9-18-14)11(16)2/h7-8,11H,5-6,9H2,1-4H3/t11-,15+,16+/m0/s1
InChIKeyYWFBAVMDQGSKKV-IUIKQTSFSA-N
XLogP4.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,13R)-4-bromo-1,5,10,13-tetramethyl-8-oxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (1R,10S,13R)-4-bromo-1,5,10,13-tetramethyl-8-oxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene (CID 44576287) is (1R,10S,13R)-4-bromo-1,5,10,13-tetramethyl-8-oxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (1R,10S,13R)-4-bromo-1,5,10,13-tetramethyl-8-oxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (1R,10S,13R)-4-bromo-1,5,10,13-tetramethyl-8-oxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene is Cc1cc2c(cc1Br)[C@]1(C)CC[C@](C)(CO2)[C@@H]1C.
What is the InChIKey of (1R,10S,13R)-4-bromo-1,5,10,13-tetramethyl-8-oxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is YWFBAVMDQGSKKV-IUIKQTSFSA-N. The full InChI is InChI=1S/C16H21BrO/c1-10-7-14-12(8-13(10)17)16(4)6-5-15(3,9-18-14)11(16)2/h7-8,11H,5-6,9H2,1-4H3/t11-,15+,16+/m0/s1.
What are the key properties of (1R,10S,13R)-4-bromo-1,5,10,13-tetramethyl-8-oxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene?
(1R,10S,13R)-4-bromo-1,5,10,13-tetramethyl-8-oxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 309.25 g/mol, XLogP of 4.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,13R)-4-bromo-1,5,10,13-tetramethyl-8-oxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 44576287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).