methyl (3S)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]pentanoate

C12H20O5 — CID 15305835

IUPACmethyl (3S)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]pentanoate
SMILESCC[C@@H](CC(=O)OC)[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C12H20O5/c1-5-8(6-10(14)15-4)11-9(13)7-16-12(2,3)17-11/h8,11H,5-7H2,1-4H3/t8-,11-/m0/s1
InChIKeyOEJFBVANAMIDJN-KWQFWETISA-N
MW244.29 g/mol
LogP1.30
Rot. Bonds4

About methyl (3S)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]pentanoate

methyl (3S)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]pentanoate (PubChem CID 15305835) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl (3S)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]pentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]pentanoate
PubChem CID15305835
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namemethyl (3S)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]pentanoate
SMILESCC[C@@H](CC(=O)OC)[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C12H20O5/c1-5-8(6-10(14)15-4)11-9(13)7-16-12(2,3)17-11/h8,11H,5-7H2,1-4H3/t8-,11-/m0/s1
InChIKeyOEJFBVANAMIDJN-KWQFWETISA-N
XLogP1.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]pentanoate with MolForge

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Related Compounds

ethyl (3R)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3-phenylpropanoate
CID 15305833
ethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate
CID 102320364
S-[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxyethyl] ethanethioate
CID 56958322
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
CID 12641503
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate
CID 12927276
diethyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxypropanedioate
CID 11623638
CID 100943495
CID 100943495
(4S)-4-[(S)-(4-bromophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 91987953
methyl (3R)-3-acetamidopentanoate
CID 11446607
1-[5-(methoxymethylidene)-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-ol
CID 174816188
(4R)-4-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 11696740
(4S)-2,2-dimethyl-4-[(E)-pent-1-enyl]-1,3-dioxan-5-one
CID 11769471

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]pentanoate?
The IUPAC name of methyl (3S)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]pentanoate (CID 15305835) is methyl (3S)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]pentanoate.
What is the SMILES notation for methyl (3S)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]pentanoate?
The canonical SMILES for methyl (3S)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]pentanoate is CC[C@@H](CC(=O)OC)[C@@H]1OC(C)(C)OCC1=O.
What is the InChIKey of methyl (3S)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]pentanoate?
The InChIKey is OEJFBVANAMIDJN-KWQFWETISA-N. The full InChI is InChI=1S/C12H20O5/c1-5-8(6-10(14)15-4)11-9(13)7-16-12(2,3)17-11/h8,11H,5-7H2,1-4H3/t8-,11-/m0/s1.
What are the key properties of methyl (3S)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]pentanoate?
methyl (3S)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]pentanoate has a molecular weight of 244.29 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]pentanoate is sourced from PubChem (CID 15305835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).