(1S,2S,3S,4S,7R,8S,9S,10S,11R,12R)-8,11-dibromopentacyclo[8.4.0.02,7.03,12.04,9]tetradecane

C14H18Br2 — CID 139191496

IUPAC(1S,2S,3S,4S,7R,8S,9S,10S,11R,12R)-8,11-dibromopentacyclo[8.4.0.02,7.03,12.04,9]tetradecane
SMILESBr[C@@H]1[C@@H]2CC[C@H]3[C@@H]4[C@H]5CC[C@@H]([C@H]24)[C@H]([C@H]5Br)[C@@H]13
InChIInChI=1S/C14H18Br2/c15-13-7-3-1-5-9-8-4-2-6(10(7)9)12(11(5)13)14(8)16/h5-14H,1-4H2/t5-,6-,7+,8+,9+,10+,11-,12-,13-,14+/m0/s1
InChIKeyZVUKOXVBWQTNPV-HZLMNOCVSA-N
MW346.11 g/mol
LogP4.07
Rot. Bonds

About (1S,2S,3S,4S,7R,8S,9S,10S,11R,12R)-8,11-dibromopentacyclo[8.4.0.02,7.03,12.04,9]tetradecane

(1S,2S,3S,4S,7R,8S,9S,10S,11R,12R)-8,11-dibromopentacyclo[8.4.0.02,7.03,12.04,9]tetradecane (PubChem CID 139191496) has the molecular formula C14H18Br2 and a molecular weight of 346.11 g/mol. Its IUPAC name is (1S,2S,3S,4S,7R,8S,9S,10S,11R,12R)-8,11-dibromopentacyclo[8.4.0.02,7.03,12.04,9]tetradecane.

Molecular Properties

Compound Name(1S,2S,3S,4S,7R,8S,9S,10S,11R,12R)-8,11-dibromopentacyclo[8.4.0.02,7.03,12.04,9]tetradecane
PubChem CID139191496
Molecular FormulaC14H18Br2
Molecular Weight346.11 g/mol
Exact Mass343.98
IUPAC Name(1S,2S,3S,4S,7R,8S,9S,10S,11R,12R)-8,11-dibromopentacyclo[8.4.0.02,7.03,12.04,9]tetradecane
SMILESBr[C@@H]1[C@@H]2CC[C@H]3[C@@H]4[C@H]5CC[C@@H]([C@H]24)[C@H]([C@H]5Br)[C@@H]13
InChIInChI=1S/C14H18Br2/c15-13-7-3-1-5-9-8-4-2-6(10(7)9)12(11(5)13)14(8)16/h5-14H,1-4H2/t5-,6-,7+,8+,9+,10+,11-,12-,13-,14+/m0/s1
InChIKeyZVUKOXVBWQTNPV-HZLMNOCVSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.11
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4S,7R,8S,9S,10S,11R,12R)-8,11-dibromopentacyclo[8.4.0.02,7.03,12.04,9]tetradecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S,7R,8S,9S,10S,11R,12R)-8,11-dibromopentacyclo[8.4.0.02,7.03,12.04,9]tetradecane?
The IUPAC name of (1S,2S,3S,4S,7R,8S,9S,10S,11R,12R)-8,11-dibromopentacyclo[8.4.0.02,7.03,12.04,9]tetradecane (CID 139191496) is (1S,2S,3S,4S,7R,8S,9S,10S,11R,12R)-8,11-dibromopentacyclo[8.4.0.02,7.03,12.04,9]tetradecane.
What is the SMILES notation for (1S,2S,3S,4S,7R,8S,9S,10S,11R,12R)-8,11-dibromopentacyclo[8.4.0.02,7.03,12.04,9]tetradecane?
The canonical SMILES for (1S,2S,3S,4S,7R,8S,9S,10S,11R,12R)-8,11-dibromopentacyclo[8.4.0.02,7.03,12.04,9]tetradecane is Br[C@@H]1[C@@H]2CC[C@H]3[C@@H]4[C@H]5CC[C@@H]([C@H]24)[C@H]([C@H]5Br)[C@@H]13.
What is the InChIKey of (1S,2S,3S,4S,7R,8S,9S,10S,11R,12R)-8,11-dibromopentacyclo[8.4.0.02,7.03,12.04,9]tetradecane?
The InChIKey is ZVUKOXVBWQTNPV-HZLMNOCVSA-N. The full InChI is InChI=1S/C14H18Br2/c15-13-7-3-1-5-9-8-4-2-6(10(7)9)12(11(5)13)14(8)16/h5-14H,1-4H2/t5-,6-,7+,8+,9+,10+,11-,12-,13-,14+/m0/s1.
What are the key properties of (1S,2S,3S,4S,7R,8S,9S,10S,11R,12R)-8,11-dibromopentacyclo[8.4.0.02,7.03,12.04,9]tetradecane?
(1S,2S,3S,4S,7R,8S,9S,10S,11R,12R)-8,11-dibromopentacyclo[8.4.0.02,7.03,12.04,9]tetradecane has a molecular weight of 346.11 g/mol, XLogP of 4.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S,7R,8S,9S,10S,11R,12R)-8,11-dibromopentacyclo[8.4.0.02,7.03,12.04,9]tetradecane is sourced from PubChem (CID 139191496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).