methyl (3aS,4S,5S,7aR)-4-chloro-5-hydroxy-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

C11H15ClO6 — CID 134855859

IUPACmethyl (3aS,4S,5S,7aR)-4-chloro-5-hydroxy-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@@]1(O)CC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1Cl
InChIInChI=1S/C11H15ClO6/c1-10(2)17-6-5(13)4-11(15,9(14)16-3)8(12)7(6)18-10/h6-8,15H,4H2,1-3H3/t6-,7-,8-,11+/m0/s1
InChIKeyLCPRTPYCYDTABH-CIOUSYIGSA-N
MW278.69 g/mol
LogP-0.01
Rot. Bonds1

About methyl (3aS,4S,5S,7aR)-4-chloro-5-hydroxy-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

methyl (3aS,4S,5S,7aR)-4-chloro-5-hydroxy-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 134855859) has the molecular formula C11H15ClO6 and a molecular weight of 278.69 g/mol. Its IUPAC name is methyl (3aS,4S,5S,7aR)-4-chloro-5-hydroxy-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,5S,7aR)-4-chloro-5-hydroxy-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
PubChem CID134855859
Molecular FormulaC11H15ClO6
Molecular Weight278.69 g/mol
Exact Mass278.06
IUPAC Namemethyl (3aS,4S,5S,7aR)-4-chloro-5-hydroxy-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@@]1(O)CC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1Cl
InChIInChI=1S/C11H15ClO6/c1-10(2)17-6-5(13)4-11(15,9(14)16-3)8(12)7(6)18-10/h6-8,15H,4H2,1-3H3/t6-,7-,8-,11+/m0/s1
InChIKeyLCPRTPYCYDTABH-CIOUSYIGSA-N
XLogP-0.01
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,5S,7aR)-4-chloro-5-hydroxy-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

methyl (3aS,4S,5S,7R,7aS)-4-chloro-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 134855869
methyl (3aR,5S,7aR)-2,2-diethyl-5-hydroxy-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 10869417

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,5S,7aR)-4-chloro-5-hydroxy-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aS,4S,5S,7aR)-4-chloro-5-hydroxy-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (CID 134855859) is methyl (3aS,4S,5S,7aR)-4-chloro-5-hydroxy-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aS,4S,5S,7aR)-4-chloro-5-hydroxy-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aS,4S,5S,7aR)-4-chloro-5-hydroxy-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is COC(=O)[C@@]1(O)CC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1Cl.
What is the InChIKey of methyl (3aS,4S,5S,7aR)-4-chloro-5-hydroxy-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is LCPRTPYCYDTABH-CIOUSYIGSA-N. The full InChI is InChI=1S/C11H15ClO6/c1-10(2)17-6-5(13)4-11(15,9(14)16-3)8(12)7(6)18-10/h6-8,15H,4H2,1-3H3/t6-,7-,8-,11+/m0/s1.
What are the key properties of methyl (3aS,4S,5S,7aR)-4-chloro-5-hydroxy-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
methyl (3aS,4S,5S,7aR)-4-chloro-5-hydroxy-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 278.69 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,5S,7aR)-4-chloro-5-hydroxy-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 134855859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).