methyl (5S,6R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6-dihydroxy-4-oxoheptanoate

C13H22O7 — CID 11687878

IUPACmethyl (5S,6R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6-dihydroxy-4-oxoheptanoate
SMILESCOC(=O)CCC(=O)[C@@H](O)[C@H](O)C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C13H22O7/c1-13(2)19-7-8(20-13)6-10(15)12(17)9(14)4-5-11(16)18-3/h8,10,12,15,17H,4-7H2,1-3H3/t8-,10-,12-/m1/s1
InChIKeyCRQXCKXYJGPMJG-HLUHBDAQSA-N
MW290.31 g/mol
LogP-0.23
Rot. Bonds7

About methyl (5S,6R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6-dihydroxy-4-oxoheptanoate

methyl (5S,6R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6-dihydroxy-4-oxoheptanoate (PubChem CID 11687878) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is methyl (5S,6R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6-dihydroxy-4-oxoheptanoate.

Molecular Properties

Compound Namemethyl (5S,6R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6-dihydroxy-4-oxoheptanoate
PubChem CID11687878
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Namemethyl (5S,6R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6-dihydroxy-4-oxoheptanoate
SMILESCOC(=O)CCC(=O)[C@@H](O)[C@H](O)C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C13H22O7/c1-13(2)19-7-8(20-13)6-10(15)12(17)9(14)4-5-11(16)18-3/h8,10,12,15,17H,4-7H2,1-3H3/t8-,10-,12-/m1/s1
InChIKeyCRQXCKXYJGPMJG-HLUHBDAQSA-N
XLogP-0.23
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (5S,6R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6-dihydroxy-4-oxoheptanoate with MolForge

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Related Compounds

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CID 54523248
3,4-Dihydroxy-5-(1,2,3,4-tetrahydroxybutyl)oxolan-2-one
CID 219893
Pandangolide 1a
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(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 5-hydroxydecanoate
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Altenin
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methyl 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-tetrahydrofuran-2-yl]propanoate
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Methyl 2,3,5-trihydroxytridecanoate
CID 56839943
4-Hydroxy-5-(1-hydroxyhexyl)oxolan-2-one
CID 90961672
Methyl-2,3,5-trihydroxytetradecanoate
CID 102429718
ethyl (2R,5S)-5-hydroxy-5-[(1S)-1-hydroxyethyl]-4-oxooxolane-2-carboxylate
CID 162941933

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6-dihydroxy-4-oxoheptanoate?
The IUPAC name of methyl (5S,6R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6-dihydroxy-4-oxoheptanoate (CID 11687878) is methyl (5S,6R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6-dihydroxy-4-oxoheptanoate.
What is the SMILES notation for methyl (5S,6R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6-dihydroxy-4-oxoheptanoate?
The canonical SMILES for methyl (5S,6R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6-dihydroxy-4-oxoheptanoate is COC(=O)CCC(=O)[C@@H](O)[C@H](O)C[C@@H]1COC(C)(C)O1.
What is the InChIKey of methyl (5S,6R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6-dihydroxy-4-oxoheptanoate?
The InChIKey is CRQXCKXYJGPMJG-HLUHBDAQSA-N. The full InChI is InChI=1S/C13H22O7/c1-13(2)19-7-8(20-13)6-10(15)12(17)9(14)4-5-11(16)18-3/h8,10,12,15,17H,4-7H2,1-3H3/t8-,10-,12-/m1/s1.
What are the key properties of methyl (5S,6R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6-dihydroxy-4-oxoheptanoate?
methyl (5S,6R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6-dihydroxy-4-oxoheptanoate has a molecular weight of 290.31 g/mol, XLogP of -0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6-dihydroxy-4-oxoheptanoate is sourced from PubChem (CID 11687878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).