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

C11H17ClO6 — CID 134855869

IUPACmethyl (3aS,4S,5S,7R,7aS)-4-chloro-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1Cl
InChIInChI=1S/C11H17ClO6/c1-10(2)17-6-5(13)4-11(15,9(14)16-3)8(12)7(6)18-10/h5-8,13,15H,4H2,1-3H3/t5-,6+,7+,8+,11-/m1/s1
InChIKeyZVGGXURLWBLPKX-VUAIOILSSA-N
MW280.70 g/mol
LogP-0.22
Rot. Bonds1

About 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

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 (PubChem CID 134855869) has the molecular formula C11H17ClO6 and a molecular weight of 280.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (3aS,4S,5S,7R,7aS)-4-chloro-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
PubChem CID134855869
Molecular FormulaC11H17ClO6
Molecular Weight280.70 g/mol
Exact Mass280.07
IUPAC Namemethyl (3aS,4S,5S,7R,7aS)-4-chloro-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1Cl
InChIInChI=1S/C11H17ClO6/c1-10(2)17-6-5(13)4-11(15,9(14)16-3)8(12)7(6)18-10/h5-8,13,15H,4H2,1-3H3/t5-,6+,7+,8+,11-/m1/s1
InChIKeyZVGGXURLWBLPKX-VUAIOILSSA-N
XLogP-0.22
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.70
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

Ethyl (3aR,5R,7R,7aS)-Hexahydro-5,7-dihydroxy-2,2-dimethyl-1,3-benzodioxole-5-carboxylic Acid Ester
CID 10199085
Methyl (3ar,5r,7r,7as)-5,7-dihydroxy-2.2-dimethylhexahydro-1,3-benzodioxole-5-carboxylate
CID 11680350
methyl (3aR,5R,7R,7aS)-2,2-diethyl-5,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11011185
Fsyntadrqijfgw-qgovlljgsa-
CID 21726205
(1S,2S,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 134830548
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
methyl (1S,2S,3S,4S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 134855957
4-[Tert-butyl(dimethyl)silyl]oxy-2-chloro-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 134975357
Methyl 2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 134975358
methyl 5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 22081804
methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59076489
ethyl 2,2-diethyl-5,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 140287434

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]1(O)C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1Cl.
What is the InChIKey of 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?
The InChIKey is ZVGGXURLWBLPKX-VUAIOILSSA-N. The full InChI is InChI=1S/C11H17ClO6/c1-10(2)17-6-5(13)4-11(15,9(14)16-3)8(12)7(6)18-10/h5-8,13,15H,4H2,1-3H3/t5-,6+,7+,8+,11-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 280.70 g/mol, XLogP of -0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134855869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).