(1R,2S,3S,5R)-2-bromo-6,6-dimethoxybicyclo[3.2.0]heptan-3-ol

C9H15BrO3 — CID 12952574

IUPAC(1R,2S,3S,5R)-2-bromo-6,6-dimethoxybicyclo[3.2.0]heptan-3-ol
SMILESCOC1(OC)C[C@H]2[C@H](Br)[C@@H](O)C[C@H]21
InChIInChI=1S/C9H15BrO3/c1-12-9(13-2)4-5-6(9)3-7(11)8(5)10/h5-8,11H,3-4H2,1-2H3/t5-,6-,7+,8+/m1/s1
InChIKeyRLURUCSTUIJZRI-NGJRWZKOSA-N
MW251.12 g/mol
LogP1.14
Rot. Bonds2

About (1R,2S,3S,5R)-2-bromo-6,6-dimethoxybicyclo[3.2.0]heptan-3-ol

(1R,2S,3S,5R)-2-bromo-6,6-dimethoxybicyclo[3.2.0]heptan-3-ol (PubChem CID 12952574) has the molecular formula C9H15BrO3 and a molecular weight of 251.12 g/mol. Its IUPAC name is (1R,2S,3S,5R)-2-bromo-6,6-dimethoxybicyclo[3.2.0]heptan-3-ol.

Molecular Properties

Compound Name(1R,2S,3S,5R)-2-bromo-6,6-dimethoxybicyclo[3.2.0]heptan-3-ol
PubChem CID12952574
Molecular FormulaC9H15BrO3
Molecular Weight251.12 g/mol
Exact Mass250.02
IUPAC Name(1R,2S,3S,5R)-2-bromo-6,6-dimethoxybicyclo[3.2.0]heptan-3-ol
SMILESCOC1(OC)C[C@H]2[C@H](Br)[C@@H](O)C[C@H]21
InChIInChI=1S/C9H15BrO3/c1-12-9(13-2)4-5-6(9)3-7(11)8(5)10/h5-8,11H,3-4H2,1-2H3/t5-,6-,7+,8+/m1/s1
InChIKeyRLURUCSTUIJZRI-NGJRWZKOSA-N
XLogP1.14
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5R)-2-bromo-6,6-dimethoxybicyclo[3.2.0]heptan-3-ol?
The IUPAC name of (1R,2S,3S,5R)-2-bromo-6,6-dimethoxybicyclo[3.2.0]heptan-3-ol (CID 12952574) is (1R,2S,3S,5R)-2-bromo-6,6-dimethoxybicyclo[3.2.0]heptan-3-ol.
What is the SMILES notation for (1R,2S,3S,5R)-2-bromo-6,6-dimethoxybicyclo[3.2.0]heptan-3-ol?
The canonical SMILES for (1R,2S,3S,5R)-2-bromo-6,6-dimethoxybicyclo[3.2.0]heptan-3-ol is COC1(OC)C[C@H]2[C@H](Br)[C@@H](O)C[C@H]21.
What is the InChIKey of (1R,2S,3S,5R)-2-bromo-6,6-dimethoxybicyclo[3.2.0]heptan-3-ol?
The InChIKey is RLURUCSTUIJZRI-NGJRWZKOSA-N. The full InChI is InChI=1S/C9H15BrO3/c1-12-9(13-2)4-5-6(9)3-7(11)8(5)10/h5-8,11H,3-4H2,1-2H3/t5-,6-,7+,8+/m1/s1.
What are the key properties of (1R,2S,3S,5R)-2-bromo-6,6-dimethoxybicyclo[3.2.0]heptan-3-ol?
(1R,2S,3S,5R)-2-bromo-6,6-dimethoxybicyclo[3.2.0]heptan-3-ol has a molecular weight of 251.12 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5R)-2-bromo-6,6-dimethoxybicyclo[3.2.0]heptan-3-ol is sourced from PubChem (CID 12952574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).