methyl (2R,3S,4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-methoxyheptanoate

C14H26O6 — CID 118494705

IUPACmethyl (2R,3S,4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-methoxyheptanoate
SMILESCCC[C@@H]([C@H](OC)[C@@H](O)C(=O)OC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H26O6/c1-6-7-9(10-8-19-14(2,3)20-10)12(17-4)11(15)13(16)18-5/h9-12,15H,6-8H2,1-5H3/t9-,10-,11-,12+/m1/s1
InChIKeyXRGAAIVTRRIRFC-KKOKHZNYSA-N
MW290.36 g/mol
LogP1.10
Rot. Bonds7

About methyl (2R,3S,4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-methoxyheptanoate

methyl (2R,3S,4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-methoxyheptanoate (PubChem CID 118494705) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl (2R,3S,4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-methoxyheptanoate.

Molecular Properties

Compound Namemethyl (2R,3S,4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-methoxyheptanoate
PubChem CID118494705
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Namemethyl (2R,3S,4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-methoxyheptanoate
SMILESCCC[C@@H]([C@H](OC)[C@@H](O)C(=O)OC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H26O6/c1-6-7-9(10-8-19-14(2,3)20-10)12(17-4)11(15)13(16)18-5/h9-12,15H,6-8H2,1-5H3/t9-,10-,11-,12+/m1/s1
InChIKeyXRGAAIVTRRIRFC-KKOKHZNYSA-N
XLogP1.10
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3S,4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-methoxyheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-methoxyheptanoate?
The IUPAC name of methyl (2R,3S,4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-methoxyheptanoate (CID 118494705) is methyl (2R,3S,4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-methoxyheptanoate.
What is the SMILES notation for methyl (2R,3S,4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-methoxyheptanoate?
The canonical SMILES for methyl (2R,3S,4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-methoxyheptanoate is CCC[C@@H]([C@H](OC)[C@@H](O)C(=O)OC)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (2R,3S,4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-methoxyheptanoate?
The InChIKey is XRGAAIVTRRIRFC-KKOKHZNYSA-N. The full InChI is InChI=1S/C14H26O6/c1-6-7-9(10-8-19-14(2,3)20-10)12(17-4)11(15)13(16)18-5/h9-12,15H,6-8H2,1-5H3/t9-,10-,11-,12+/m1/s1.
What are the key properties of methyl (2R,3S,4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-methoxyheptanoate?
methyl (2R,3S,4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-methoxyheptanoate has a molecular weight of 290.36 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-methoxyheptanoate is sourced from PubChem (CID 118494705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).