(1R,2R,6R,8S,9S,11R)-6,8,9,11-tetrabromopentacyclo[9.3.1.12,6.01,9.02,8]hexadecane

C16H20Br4 — CID 10602322

IUPAC(1R,2R,6R,8S,9S,11R)-6,8,9,11-tetrabromopentacyclo[9.3.1.12,6.01,9.02,8]hexadecane
SMILESBr[C@]12CCC[C@]3(C1)[C@@](Br)(C2)[C@]1(Br)C[C@@]2(Br)CCC[C@]13C2
InChIInChI=1S/C16H20Br4/c17-11-3-1-5-13(7-11)14-6-2-4-12(18,8-14)10-16(14,20)15(13,19)9-11/h1-10H2/t11-,12-,13-,14-,15+,16+/m1/s1
InChIKeyRMOMRVSNGMXPAW-JQOWZUPLSA-N
MW531.95 g/mol
LogP6.46
Rot. Bonds

About (1R,2R,6R,8S,9S,11R)-6,8,9,11-tetrabromopentacyclo[9.3.1.12,6.01,9.02,8]hexadecane

(1R,2R,6R,8S,9S,11R)-6,8,9,11-tetrabromopentacyclo[9.3.1.12,6.01,9.02,8]hexadecane (PubChem CID 10602322) has the molecular formula C16H20Br4 and a molecular weight of 531.95 g/mol. Its IUPAC name is (1R,2R,6R,8S,9S,11R)-6,8,9,11-tetrabromopentacyclo[9.3.1.12,6.01,9.02,8]hexadecane.

Molecular Properties

Compound Name(1R,2R,6R,8S,9S,11R)-6,8,9,11-tetrabromopentacyclo[9.3.1.12,6.01,9.02,8]hexadecane
PubChem CID10602322
Molecular FormulaC16H20Br4
Molecular Weight531.95 g/mol
Exact Mass527.83
IUPAC Name(1R,2R,6R,8S,9S,11R)-6,8,9,11-tetrabromopentacyclo[9.3.1.12,6.01,9.02,8]hexadecane
SMILESBr[C@]12CCC[C@]3(C1)[C@@](Br)(C2)[C@]1(Br)C[C@@]2(Br)CCC[C@]13C2
InChIInChI=1S/C16H20Br4/c17-11-3-1-5-13(7-11)14-6-2-4-12(18,8-14)10-16(14,20)15(13,19)9-11/h1-10H2/t11-,12-,13-,14-,15+,16+/m1/s1
InChIKeyRMOMRVSNGMXPAW-JQOWZUPLSA-N
XLogP6.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.95
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1R,2R,6R,8S,9S,11R)-6,8,9,11-tetrabromopentacyclo[9.3.1.12,6.01,9.02,8]hexadecane with MolForge

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Related Compounds

(1S,2S,6R,8S)-12,12,13,13-tetrabromopentacyclo[6.3.1.12,6.01,8.02,6]tridecane
CID 124525820
(1S,3R,5R,7R)-4,4,11,11-tetrabromo-3-methoxytetracyclo[5.3.1.01,7.03,5]undecane
CID 11813008
(1S,6R)-10,10-dibromotricyclo[4.3.1.01,6]dec-3-ene
CID 101344345
5-bromobicyclo[3.3.1]nonane-1-carboxylic acid
CID 3119469
1,7-dimethyltetracyclo[5.5.1.12,6.02,6]tetradecane
CID 163964283
1-bromo-1-(1-bromocyclopentyl)cycloheptane
CID 10087590
4,4,11,11-tetrabromotetracyclo[5.3.1.01,7.03,5]undecane
CID 622134
(3R,5S)-4,4,11,11-tetrabromotetracyclo[5.3.1.01,7.03,5]undecane
CID 117071048
amino 1-methylcyclobutane-1-carboxylate
CID 118650496
cis-(1R,2R)-1-bromo-2-methoxy-1-methylcyclopentane
CID 130883538
cis-(1S,2S)-1-bromo-2-methoxy-1-methylcyclopentane
CID 101131574
2,2-dibromospiro[2.5]octane
CID 13462187

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,8S,9S,11R)-6,8,9,11-tetrabromopentacyclo[9.3.1.12,6.01,9.02,8]hexadecane?
The IUPAC name of (1R,2R,6R,8S,9S,11R)-6,8,9,11-tetrabromopentacyclo[9.3.1.12,6.01,9.02,8]hexadecane (CID 10602322) is (1R,2R,6R,8S,9S,11R)-6,8,9,11-tetrabromopentacyclo[9.3.1.12,6.01,9.02,8]hexadecane.
What is the SMILES notation for (1R,2R,6R,8S,9S,11R)-6,8,9,11-tetrabromopentacyclo[9.3.1.12,6.01,9.02,8]hexadecane?
The canonical SMILES for (1R,2R,6R,8S,9S,11R)-6,8,9,11-tetrabromopentacyclo[9.3.1.12,6.01,9.02,8]hexadecane is Br[C@]12CCC[C@]3(C1)[C@@](Br)(C2)[C@]1(Br)C[C@@]2(Br)CCC[C@]13C2.
What is the InChIKey of (1R,2R,6R,8S,9S,11R)-6,8,9,11-tetrabromopentacyclo[9.3.1.12,6.01,9.02,8]hexadecane?
The InChIKey is RMOMRVSNGMXPAW-JQOWZUPLSA-N. The full InChI is InChI=1S/C16H20Br4/c17-11-3-1-5-13(7-11)14-6-2-4-12(18,8-14)10-16(14,20)15(13,19)9-11/h1-10H2/t11-,12-,13-,14-,15+,16+/m1/s1.
What are the key properties of (1R,2R,6R,8S,9S,11R)-6,8,9,11-tetrabromopentacyclo[9.3.1.12,6.01,9.02,8]hexadecane?
(1R,2R,6R,8S,9S,11R)-6,8,9,11-tetrabromopentacyclo[9.3.1.12,6.01,9.02,8]hexadecane has a molecular weight of 531.95 g/mol, XLogP of 6.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,8S,9S,11R)-6,8,9,11-tetrabromopentacyclo[9.3.1.12,6.01,9.02,8]hexadecane is sourced from PubChem (CID 10602322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).