(1S,2S,3S,5S,6R,7S,8R,10R,11S)-11-bromo-7-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecane-1,7-diol

C12H15BrO2 — CID 18389708

IUPAC(1S,2S,3S,5S,6R,7S,8R,10R,11S)-11-bromo-7-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecane-1,7-diol
SMILESC[C@]1(O)[C@@H]2C3C[C@@H]4[C@@H]5C3[C@H]1[C@@](O)([C@@H]42)[C@H]5Br
InChIInChI=1S/C12H15BrO2/c1-11(14)7-3-2-4-6-5(3)9(11)12(15,8(4)7)10(6)13/h3-10,14-15H,2H2,1H3/t3?,4-,5?,6-,7-,8+,9-,10+,11+,12+/m1/s1
InChIKeyQPWVLPJYSXVTHC-KIMGCABSSA-N
MW271.15 g/mol
LogP1.00
Rot. Bonds

About (1S,2S,3S,5S,6R,7S,8R,10R,11S)-11-bromo-7-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecane-1,7-diol

(1S,2S,3S,5S,6R,7S,8R,10R,11S)-11-bromo-7-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecane-1,7-diol (PubChem CID 18389708) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is (1S,2S,3S,5S,6R,7S,8R,10R,11S)-11-bromo-7-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecane-1,7-diol.

Molecular Properties

Compound Name(1S,2S,3S,5S,6R,7S,8R,10R,11S)-11-bromo-7-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecane-1,7-diol
PubChem CID18389708
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name(1S,2S,3S,5S,6R,7S,8R,10R,11S)-11-bromo-7-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecane-1,7-diol
SMILESC[C@]1(O)[C@@H]2C3C[C@@H]4[C@@H]5C3[C@H]1[C@@](O)([C@@H]42)[C@H]5Br
InChIInChI=1S/C12H15BrO2/c1-11(14)7-3-2-4-6-5(3)9(11)12(15,8(4)7)10(6)13/h3-10,14-15H,2H2,1H3/t3?,4-,5?,6-,7-,8+,9-,10+,11+,12+/m1/s1
InChIKeyQPWVLPJYSXVTHC-KIMGCABSSA-N
XLogP1.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,5S,6R,7S,8R,10R,11S)-11-bromo-7-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecane-1,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5S,6R,7S,8R,10R,11S)-11-bromo-7-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecane-1,7-diol?
The IUPAC name of (1S,2S,3S,5S,6R,7S,8R,10R,11S)-11-bromo-7-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecane-1,7-diol (CID 18389708) is (1S,2S,3S,5S,6R,7S,8R,10R,11S)-11-bromo-7-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecane-1,7-diol.
What is the SMILES notation for (1S,2S,3S,5S,6R,7S,8R,10R,11S)-11-bromo-7-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecane-1,7-diol?
The canonical SMILES for (1S,2S,3S,5S,6R,7S,8R,10R,11S)-11-bromo-7-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecane-1,7-diol is C[C@]1(O)[C@@H]2C3C[C@@H]4[C@@H]5C3[C@H]1[C@@](O)([C@@H]42)[C@H]5Br.
What is the InChIKey of (1S,2S,3S,5S,6R,7S,8R,10R,11S)-11-bromo-7-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecane-1,7-diol?
The InChIKey is QPWVLPJYSXVTHC-KIMGCABSSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-11(14)7-3-2-4-6-5(3)9(11)12(15,8(4)7)10(6)13/h3-10,14-15H,2H2,1H3/t3?,4-,5?,6-,7-,8+,9-,10+,11+,12+/m1/s1.
What are the key properties of (1S,2S,3S,5S,6R,7S,8R,10R,11S)-11-bromo-7-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecane-1,7-diol?
(1S,2S,3S,5S,6R,7S,8R,10R,11S)-11-bromo-7-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecane-1,7-diol has a molecular weight of 271.15 g/mol, XLogP of 1.00, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5S,6R,7S,8R,10R,11S)-11-bromo-7-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecane-1,7-diol is sourced from PubChem (CID 18389708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).