(1S,2S,3R,5S,6S,7S,8R)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one

C12H13BrO — CID 146031405

IUPAC(1S,2S,3R,5S,6S,7S,8R)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
SMILESC[C@@]12[C@H]3[C@@H]4CC5C([C@@H]4[C@@H]1Br)[C@@H]2C(=O)[C@H]53
InChIInChI=1S/C12H13BrO/c1-12-8-4-2-3-5(6(4)11(12)13)9(12)10(14)7(3)8/h3-9,11H,2H2,1H3/t3?,4-,5?,6-,7-,8+,9-,11+,12+/m1/s1
InChIKeyDYJXAYHLFCEUAR-YSGYKDLFSA-N
MW253.14 g/mol
LogP2.10
Rot. Bonds

About (1S,2S,3R,5S,6S,7S,8R)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one

(1S,2S,3R,5S,6S,7S,8R)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one (PubChem CID 146031405) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is (1S,2S,3R,5S,6S,7S,8R)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one.

Molecular Properties

Compound Name(1S,2S,3R,5S,6S,7S,8R)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
PubChem CID146031405
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name(1S,2S,3R,5S,6S,7S,8R)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
SMILESC[C@@]12[C@H]3[C@@H]4CC5C([C@@H]4[C@@H]1Br)[C@@H]2C(=O)[C@H]53
InChIInChI=1S/C12H13BrO/c1-12-8-4-2-3-5(6(4)11(12)13)9(12)10(14)7(3)8/h3-9,11H,2H2,1H3/t3?,4-,5?,6-,7-,8+,9-,11+,12+/m1/s1
InChIKeyDYJXAYHLFCEUAR-YSGYKDLFSA-N
XLogP2.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S,6S,7S,8R)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one?
The IUPAC name of (1S,2S,3R,5S,6S,7S,8R)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one (CID 146031405) is (1S,2S,3R,5S,6S,7S,8R)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one.
What is the SMILES notation for (1S,2S,3R,5S,6S,7S,8R)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one?
The canonical SMILES for (1S,2S,3R,5S,6S,7S,8R)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one is C[C@@]12[C@H]3[C@@H]4CC5C([C@@H]4[C@@H]1Br)[C@@H]2C(=O)[C@H]53.
What is the InChIKey of (1S,2S,3R,5S,6S,7S,8R)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one?
The InChIKey is DYJXAYHLFCEUAR-YSGYKDLFSA-N. The full InChI is InChI=1S/C12H13BrO/c1-12-8-4-2-3-5(6(4)11(12)13)9(12)10(14)7(3)8/h3-9,11H,2H2,1H3/t3?,4-,5?,6-,7-,8+,9-,11+,12+/m1/s1.
What are the key properties of (1S,2S,3R,5S,6S,7S,8R)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one?
(1S,2S,3R,5S,6S,7S,8R)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one has a molecular weight of 253.14 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5S,6S,7S,8R)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one is sourced from PubChem (CID 146031405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).