ethyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate

C14H26O5 — CID 68820098

IUPACethyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate
SMILESCCOC(=O)C[C@](O)(C(C)C)C1CCOC(C)(C)O1
InChIInChI=1S/C14H26O5/c1-6-17-12(15)9-14(16,10(2)3)11-7-8-18-13(4,5)19-11/h10-11,16H,6-9H2,1-5H3/t11?,14-/m0/s1
InChIKeyKHUPRJWRMWLBQV-IAXJKZSUSA-N
MW274.36 g/mol
LogP1.87
Rot. Bonds5

About ethyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate

ethyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate (PubChem CID 68820098) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate
PubChem CID68820098
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Nameethyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate
SMILESCCOC(=O)C[C@](O)(C(C)C)C1CCOC(C)(C)O1
InChIInChI=1S/C14H26O5/c1-6-17-12(15)9-14(16,10(2)3)11-7-8-18-13(4,5)19-11/h10-11,16H,6-9H2,1-5H3/t11?,14-/m0/s1
InChIKeyKHUPRJWRMWLBQV-IAXJKZSUSA-N
XLogP1.87
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate 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 ethyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate?
The IUPAC name of ethyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate (CID 68820098) is ethyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for ethyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate?
The canonical SMILES for ethyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate is CCOC(=O)C[C@](O)(C(C)C)C1CCOC(C)(C)O1.
What is the InChIKey of ethyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate?
The InChIKey is KHUPRJWRMWLBQV-IAXJKZSUSA-N. The full InChI is InChI=1S/C14H26O5/c1-6-17-12(15)9-14(16,10(2)3)11-7-8-18-13(4,5)19-11/h10-11,16H,6-9H2,1-5H3/t11?,14-/m0/s1.
What are the key properties of ethyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate?
ethyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate has a molecular weight of 274.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 68820098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).