(2S,3R,7R,11R,12R,13S)-9-bromoheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane

C18H23Br — CID 18293472

IUPAC(2S,3R,7R,11R,12R,13S)-9-bromoheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane
SMILESBrC12C[C@@H]3C4CC5[C@H]6CC7C[C@@H]5[C@H]([C@@H]4C1)C(C7)(C2)[C@H]36
InChIInChI=1S/C18H23Br/c19-17-5-13-10-3-9-11-1-8-2-12(9)16(14(10)6-17)18(4-8,7-17)15(11)13/h8-16H,1-7H2/t8?,9?,10?,11-,12+,13-,14-,15+,16-,17?,18?/m1/s1
InChIKeyBRWZCHDLVHFKDP-SPPGCOPZSA-N
MW319.29 g/mol
LogP4.48
Rot. Bonds

About (2S,3R,7R,11R,12R,13S)-9-bromoheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane

(2S,3R,7R,11R,12R,13S)-9-bromoheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane (PubChem CID 18293472) has the molecular formula C18H23Br and a molecular weight of 319.29 g/mol. Its IUPAC name is (2S,3R,7R,11R,12R,13S)-9-bromoheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane.

Molecular Properties

Compound Name(2S,3R,7R,11R,12R,13S)-9-bromoheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane
PubChem CID18293472
Molecular FormulaC18H23Br
Molecular Weight319.29 g/mol
Exact Mass318.10
IUPAC Name(2S,3R,7R,11R,12R,13S)-9-bromoheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane
SMILESBrC12C[C@@H]3C4CC5[C@H]6CC7C[C@@H]5[C@H]([C@@H]4C1)C(C7)(C2)[C@H]36
InChIInChI=1S/C18H23Br/c19-17-5-13-10-3-9-11-1-8-2-12(9)16(14(10)6-17)18(4-8,7-17)15(11)13/h8-16H,1-7H2/t8?,9?,10?,11-,12+,13-,14-,15+,16-,17?,18?/m1/s1
InChIKeyBRWZCHDLVHFKDP-SPPGCOPZSA-N
XLogP4.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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2-methyl-2-[(2S,3R,4S,11R,15S,16R,17S,18R)-6-nonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosanyl]oxetane
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5-bromononacyclo[9.7.1.13,7.13,17.15,9.01,14.02,9.04,15.013,21]docosane
CID 102481075
6,13-diethynyl-2,12-dimethylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane;4,9-diethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;9-ethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;6-ethynylnonacyclo[11.7.1.16,18.01,16.02,11.03,8.04,19.08,17.010,15]docosane
CID 159090521
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CID 97466147
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CID 157458971
1,3-bis(ethenyl)-5-methyladamantane;1,4-bis(ethenyl)pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;1,6-bis(ethenyl)pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;4,9-bis(ethenyl)pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;1,3-bis(4-ethenylphenyl)adamantane;1-[3,5-bis(ethenyl)phenyl]adamantane;1,3-bis[(E)-2-phenylethenyl]adamantane;4-bromo-9-ethenylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;9-ethenylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;1-ethenylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;4-ethenylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;1,4,9-tris(ethenyl)pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
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4-bromo-1,6-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
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Frequently Asked Questions

What is the IUPAC name of (2S,3R,7R,11R,12R,13S)-9-bromoheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane?
The IUPAC name of (2S,3R,7R,11R,12R,13S)-9-bromoheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane (CID 18293472) is (2S,3R,7R,11R,12R,13S)-9-bromoheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane.
What is the SMILES notation for (2S,3R,7R,11R,12R,13S)-9-bromoheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane?
The canonical SMILES for (2S,3R,7R,11R,12R,13S)-9-bromoheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane is BrC12C[C@@H]3C4CC5[C@H]6CC7C[C@@H]5[C@H]([C@@H]4C1)C(C7)(C2)[C@H]36.
What is the InChIKey of (2S,3R,7R,11R,12R,13S)-9-bromoheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane?
The InChIKey is BRWZCHDLVHFKDP-SPPGCOPZSA-N. The full InChI is InChI=1S/C18H23Br/c19-17-5-13-10-3-9-11-1-8-2-12(9)16(14(10)6-17)18(4-8,7-17)15(11)13/h8-16H,1-7H2/t8?,9?,10?,11-,12+,13-,14-,15+,16-,17?,18?/m1/s1.
What are the key properties of (2S,3R,7R,11R,12R,13S)-9-bromoheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane?
(2S,3R,7R,11R,12R,13S)-9-bromoheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane has a molecular weight of 319.29 g/mol, XLogP of 4.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,7R,11R,12R,13S)-9-bromoheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane is sourced from PubChem (CID 18293472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).