methyl (3aS,4S,7R,7aS)-4-chloro-7-hydroxyspiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate

C14H19ClO5 — CID 25034179

IUPACmethyl (3aS,4S,7R,7aS)-4-chloro-7-hydroxyspiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)C1=C[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1Cl
InChIInChI=1S/C14H19ClO5/c1-18-13(17)8-7-9(16)11-12(10(8)15)20-14(19-11)5-3-2-4-6-14/h7,9-12,16H,2-6H2,1H3/t9-,10+,11+,12-/m1/s1
InChIKeyXGYILYAZRVUZKL-NOOOWODRSA-N
MW302.75 g/mol
LogP1.51
Rot. Bonds1

About methyl (3aS,4S,7R,7aS)-4-chloro-7-hydroxyspiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate

methyl (3aS,4S,7R,7aS)-4-chloro-7-hydroxyspiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (PubChem CID 25034179) has the molecular formula C14H19ClO5 and a molecular weight of 302.75 g/mol. Its IUPAC name is methyl (3aS,4S,7R,7aS)-4-chloro-7-hydroxyspiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,7R,7aS)-4-chloro-7-hydroxyspiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
PubChem CID25034179
Molecular FormulaC14H19ClO5
Molecular Weight302.75 g/mol
Exact Mass302.09
IUPAC Namemethyl (3aS,4S,7R,7aS)-4-chloro-7-hydroxyspiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)C1=C[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1Cl
InChIInChI=1S/C14H19ClO5/c1-18-13(17)8-7-9(16)11-12(10(8)15)20-14(19-11)5-3-2-4-6-14/h7,9-12,16H,2-6H2,1H3/t9-,10+,11+,12-/m1/s1
InChIKeyXGYILYAZRVUZKL-NOOOWODRSA-N
XLogP1.51
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.75
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,7R,7aS)-4-chloro-7-hydroxyspiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,7R,7aS)-4-chloro-7-hydroxyspiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The IUPAC name of methyl (3aS,4S,7R,7aS)-4-chloro-7-hydroxyspiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (CID 25034179) is methyl (3aS,4S,7R,7aS)-4-chloro-7-hydroxyspiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.
What is the SMILES notation for methyl (3aS,4S,7R,7aS)-4-chloro-7-hydroxyspiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The canonical SMILES for methyl (3aS,4S,7R,7aS)-4-chloro-7-hydroxyspiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is COC(=O)C1=C[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1Cl.
What is the InChIKey of methyl (3aS,4S,7R,7aS)-4-chloro-7-hydroxyspiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The InChIKey is XGYILYAZRVUZKL-NOOOWODRSA-N. The full InChI is InChI=1S/C14H19ClO5/c1-18-13(17)8-7-9(16)11-12(10(8)15)20-14(19-11)5-3-2-4-6-14/h7,9-12,16H,2-6H2,1H3/t9-,10+,11+,12-/m1/s1.
What are the key properties of methyl (3aS,4S,7R,7aS)-4-chloro-7-hydroxyspiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
methyl (3aS,4S,7R,7aS)-4-chloro-7-hydroxyspiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate has a molecular weight of 302.75 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,7R,7aS)-4-chloro-7-hydroxyspiro[3a,4,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is sourced from PubChem (CID 25034179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).