2-[(3R)-3-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]ethyl 2,2-dimethylpropanoate

C21H29ClO4 — CID 144861581

IUPAC2-[(3R)-3-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC1OC2(CCCCC2)O[C@@H]1c1ccccc1Cl
InChIInChI=1S/C21H29ClO4/c1-20(2,3)19(23)24-14-11-17-18(15-9-5-6-10-16(15)22)26-21(25-17)12-7-4-8-13-21/h5-6,9-10,17-18H,4,7-8,11-14H2,1-3H3/t17?,18-/m1/s1
InChIKeyYACYYDDJEPWWTD-QRWMCTBCSA-N
MW380.91 g/mol
LogP5.44
Rot. Bonds4

About 2-[(3R)-3-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]ethyl 2,2-dimethylpropanoate

2-[(3R)-3-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 144861581) has the molecular formula C21H29ClO4 and a molecular weight of 380.91 g/mol. Its IUPAC name is 2-[(3R)-3-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(3R)-3-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]ethyl 2,2-dimethylpropanoate
PubChem CID144861581
Molecular FormulaC21H29ClO4
Molecular Weight380.91 g/mol
Exact Mass380.18
IUPAC Name2-[(3R)-3-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC1OC2(CCCCC2)O[C@@H]1c1ccccc1Cl
InChIInChI=1S/C21H29ClO4/c1-20(2,3)19(23)24-14-11-17-18(15-9-5-6-10-16(15)22)26-21(25-17)12-7-4-8-13-21/h5-6,9-10,17-18H,4,7-8,11-14H2,1-3H3/t17?,18-/m1/s1
InChIKeyYACYYDDJEPWWTD-QRWMCTBCSA-N
XLogP5.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.91
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3R)-3-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]ethyl 2,2-dimethylpropanoate 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 2-[(3R)-3-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(3R)-3-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]ethyl 2,2-dimethylpropanoate (CID 144861581) is 2-[(3R)-3-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(3R)-3-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(3R)-3-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]ethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCC1OC2(CCCCC2)O[C@@H]1c1ccccc1Cl.
What is the InChIKey of 2-[(3R)-3-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is YACYYDDJEPWWTD-QRWMCTBCSA-N. The full InChI is InChI=1S/C21H29ClO4/c1-20(2,3)19(23)24-14-11-17-18(15-9-5-6-10-16(15)22)26-21(25-17)12-7-4-8-13-21/h5-6,9-10,17-18H,4,7-8,11-14H2,1-3H3/t17?,18-/m1/s1.
What are the key properties of 2-[(3R)-3-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]ethyl 2,2-dimethylpropanoate?
2-[(3R)-3-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 380.91 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 144861581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).