methyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-5,5-dimethyloxolan-2-yl]propanoate

C15H26O6 — CID 91600550

IUPACmethyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-5,5-dimethyloxolan-2-yl]propanoate
SMILESCOC(=O)C(C)C1OC(C)(C)C(O)C1C1COC(C)(C)O1
InChIInChI=1S/C15H26O6/c1-8(13(17)18-6)11-10(12(16)14(2,3)21-11)9-7-19-15(4,5)20-9/h8-12,16H,7H2,1-6H3
InChIKeyOHRRUTFIRVLVPP-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.10
Rot. Bonds3

About methyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-5,5-dimethyloxolan-2-yl]propanoate

methyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-5,5-dimethyloxolan-2-yl]propanoate (PubChem CID 91600550) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-5,5-dimethyloxolan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-5,5-dimethyloxolan-2-yl]propanoate
PubChem CID91600550
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Namemethyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-5,5-dimethyloxolan-2-yl]propanoate
SMILESCOC(=O)C(C)C1OC(C)(C)C(O)C1C1COC(C)(C)O1
InChIInChI=1S/C15H26O6/c1-8(13(17)18-6)11-10(12(16)14(2,3)21-11)9-7-19-15(4,5)20-9/h8-12,16H,7H2,1-6H3
InChIKeyOHRRUTFIRVLVPP-UHFFFAOYSA-N
XLogP1.10
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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monensin, monosodium salt
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(3S,4R)-4-[(2R,5S,7R,8S)-2-[(5R)-5-ethyl-5-[(3R)-5-[(3R,5S,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
CID 45488883
(2R,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
CID 12912916
(2S)-2-[(2R,3S,4R,5R,6R)-5-ethyl-6-[(2R,3R,4S,6R)-6-[(2R,3R,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxybutyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-3-methyloxan-2-yl]butanoic acid
CID 122746
(2S,3R,4S)-4-[(3S,5R,6R,7R,8R,9S)-3-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5S)-2-hydroxy-5-[(1R)-1-hydroxypropyl]-3,5-dimethyl-tetrahydrofuran-2-yl]-3-methyl-tetrahydrofuran-2-yl]-5-methyl-tetrahydrofuran-2-yl]-7-methoxy-6,8-dimethyl-4,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methyl-pentanoic acid
CID 453175
2-(6-(6-(5'-Ethyl-2'-hydroxy-5'-(1-hydroxyethyl)-2,3',4-trimethyl(2,2'-bioxolan)-5-yl)-3-hydroxy-4-methyl-5-oxooctan-2-yl)-2-hydroxy-3,5-dimethyloxan-2-yl)propanoic acid
CID 163394

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-5,5-dimethyloxolan-2-yl]propanoate?
The IUPAC name of methyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-5,5-dimethyloxolan-2-yl]propanoate (CID 91600550) is methyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-5,5-dimethyloxolan-2-yl]propanoate.
What is the SMILES notation for methyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-5,5-dimethyloxolan-2-yl]propanoate?
The canonical SMILES for methyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-5,5-dimethyloxolan-2-yl]propanoate is COC(=O)C(C)C1OC(C)(C)C(O)C1C1COC(C)(C)O1.
What is the InChIKey of methyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-5,5-dimethyloxolan-2-yl]propanoate?
The InChIKey is OHRRUTFIRVLVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6/c1-8(13(17)18-6)11-10(12(16)14(2,3)21-11)9-7-19-15(4,5)20-9/h8-12,16H,7H2,1-6H3.
What are the key properties of methyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-5,5-dimethyloxolan-2-yl]propanoate?
methyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-5,5-dimethyloxolan-2-yl]propanoate has a molecular weight of 302.37 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-5,5-dimethyloxolan-2-yl]propanoate is sourced from PubChem (CID 91600550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).