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

C9H12ClIO3 — CID 58798886

IUPAC(4S,5R)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)OC2C(I)=C[C@@H](Cl)[C@@H](O)C2O1
InChIInChI=1S/C9H12ClIO3/c1-9(2)13-7-5(11)3-4(10)6(12)8(7)14-9/h3-4,6-8,12H,1-2H3/t4-,6-,7?,8?/m1/s1
InChIKeyUBBIVMCHRFZFMF-NTDMHGHKSA-N
MW330.55 g/mol
LogP1.81
Rot. Bonds

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

(4S,5R)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 58798886) has the molecular formula C9H12ClIO3 and a molecular weight of 330.55 g/mol. Its IUPAC name is (4S,5R)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(4S,5R)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID58798886
Molecular FormulaC9H12ClIO3
Molecular Weight330.55 g/mol
Exact Mass329.95
IUPAC Name(4S,5R)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)OC2C(I)=C[C@@H](Cl)[C@@H](O)C2O1
InChIInChI=1S/C9H12ClIO3/c1-9(2)13-7-5(11)3-4(10)6(12)8(7)14-9/h3-4,6-8,12H,1-2H3/t4-,6-,7?,8?/m1/s1
InChIKeyUBBIVMCHRFZFMF-NTDMHGHKSA-N
XLogP1.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.55
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (4S,5R)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 58798886) is (4S,5R)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (4S,5R)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (4S,5R)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is CC1(C)OC2C(I)=C[C@@H](Cl)[C@@H](O)C2O1.
What is the InChIKey of (4S,5R)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is UBBIVMCHRFZFMF-NTDMHGHKSA-N. The full InChI is InChI=1S/C9H12ClIO3/c1-9(2)13-7-5(11)3-4(10)6(12)8(7)14-9/h3-4,6-8,12H,1-2H3/t4-,6-,7?,8?/m1/s1.
What are the key properties of (4S,5R)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
(4S,5R)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 330.55 g/mol, XLogP of 1.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-chloro-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 58798886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).