(3aS,4S,5S,7aS)-7-bromo-5-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

C9H12BrClO3 — CID 134853657

IUPAC(3aS,4S,5S,7aS)-7-bromo-5-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@H]2[C@H](O)[C@@H](Cl)C=C(Br)[C@H]2O1
InChIInChI=1S/C9H12BrClO3/c1-9(2)13-7-4(10)3-5(11)6(12)8(7)14-9/h3,5-8,12H,1-2H3/t5-,6+,7+,8-/m0/s1
InChIKeyKCUGPUXSCBFTGD-OSMVPFSASA-N
MW283.55 g/mol
LogP1.77
Rot. Bonds

About (3aS,4S,5S,7aS)-7-bromo-5-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

(3aS,4S,5S,7aS)-7-bromo-5-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 134853657) has the molecular formula C9H12BrClO3 and a molecular weight of 283.55 g/mol. Its IUPAC name is (3aS,4S,5S,7aS)-7-bromo-5-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4S,5S,7aS)-7-bromo-5-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID134853657
Molecular FormulaC9H12BrClO3
Molecular Weight283.55 g/mol
Exact Mass281.97
IUPAC Name(3aS,4S,5S,7aS)-7-bromo-5-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@H]2[C@H](O)[C@@H](Cl)C=C(Br)[C@H]2O1
InChIInChI=1S/C9H12BrClO3/c1-9(2)13-7-4(10)3-5(11)6(12)8(7)14-9/h3,5-8,12H,1-2H3/t5-,6+,7+,8-/m0/s1
InChIKeyKCUGPUXSCBFTGD-OSMVPFSASA-N
XLogP1.77
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.55
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3aS,4S,5S,7aS)-7-bromo-5-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4S,5S,7aS)-7-bromo-5-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 134853657) is (3aS,4S,5S,7aS)-7-bromo-5-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4S,5S,7aS)-7-bromo-5-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4S,5S,7aS)-7-bromo-5-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is CC1(C)O[C@H]2[C@H](O)[C@@H](Cl)C=C(Br)[C@H]2O1.
What is the InChIKey of (3aS,4S,5S,7aS)-7-bromo-5-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is KCUGPUXSCBFTGD-OSMVPFSASA-N. The full InChI is InChI=1S/C9H12BrClO3/c1-9(2)13-7-4(10)3-5(11)6(12)8(7)14-9/h3,5-8,12H,1-2H3/t5-,6+,7+,8-/m0/s1.
What are the key properties of (3aS,4S,5S,7aS)-7-bromo-5-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aS,4S,5S,7aS)-7-bromo-5-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 283.55 g/mol, XLogP of 1.77, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,7aS)-7-bromo-5-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 134853657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).