methyl (2R,3S)-2-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate

C16H19ClO4 — CID 118151803

IUPACmethyl (2R,3S)-2-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@H]1OC2(CCCCC2)O[C@@H]1c1ccccc1Cl
InChIInChI=1S/C16H19ClO4/c1-19-15(18)14-13(11-7-3-4-8-12(11)17)20-16(21-14)9-5-2-6-10-16/h3-4,7-8,13-14H,2,5-6,9-10H2,1H3/t13-,14+/m1/s1
InChIKeyPKIHMXNDXQQKLV-KGLIPLIRSA-N
MW310.78 g/mol
LogP3.63
Rot. Bonds2

About methyl (2R,3S)-2-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate

methyl (2R,3S)-2-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate (PubChem CID 118151803) has the molecular formula C16H19ClO4 and a molecular weight of 310.78 g/mol. Its IUPAC name is methyl (2R,3S)-2-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
PubChem CID118151803
Molecular FormulaC16H19ClO4
Molecular Weight310.78 g/mol
Exact Mass310.10
IUPAC Namemethyl (2R,3S)-2-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@H]1OC2(CCCCC2)O[C@@H]1c1ccccc1Cl
InChIInChI=1S/C16H19ClO4/c1-19-15(18)14-13(11-7-3-4-8-12(11)17)20-16(21-14)9-5-2-6-10-16/h3-4,7-8,13-14H,2,5-6,9-10H2,1H3/t13-,14+/m1/s1
InChIKeyPKIHMXNDXQQKLV-KGLIPLIRSA-N
XLogP3.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2R,3S)-2-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate?
The IUPAC name of methyl (2R,3S)-2-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate (CID 118151803) is methyl (2R,3S)-2-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for methyl (2R,3S)-2-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate is COC(=O)[C@H]1OC2(CCCCC2)O[C@@H]1c1ccccc1Cl.
What is the InChIKey of methyl (2R,3S)-2-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate?
The InChIKey is PKIHMXNDXQQKLV-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19ClO4/c1-19-15(18)14-13(11-7-3-4-8-12(11)17)20-16(21-14)9-5-2-6-10-16/h3-4,7-8,13-14H,2,5-6,9-10H2,1H3/t13-,14+/m1/s1.
What are the key properties of methyl (2R,3S)-2-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate?
methyl (2R,3S)-2-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate has a molecular weight of 310.78 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 118151803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).