methyl (6R,7R)-4,6,7-trihydroxy-4,5-dimethyl-1-propyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate

C13H22O7 — CID 58409708

IUPACmethyl (6R,7R)-4,6,7-trihydroxy-4,5-dimethyl-1-propyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate
SMILESCCCC12OC(C(=O)OC)C(C)(O)C(C)(O1)[C@H](O)[C@H]2O
InChIInChI=1S/C13H22O7/c1-5-6-13-8(15)7(14)12(3,20-13)11(2,17)9(19-13)10(16)18-4/h7-9,14-15,17H,5-6H2,1-4H3/t7-,8-,9?,11?,12?,13?/m1/s1
InChIKeyLDFJKHNWVBSYTB-IXFQONNTSA-N
MW290.31 g/mol
LogP-0.68
Rot. Bonds3

About methyl (6R,7R)-4,6,7-trihydroxy-4,5-dimethyl-1-propyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate

methyl (6R,7R)-4,6,7-trihydroxy-4,5-dimethyl-1-propyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 58409708) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is methyl (6R,7R)-4,6,7-trihydroxy-4,5-dimethyl-1-propyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7R)-4,6,7-trihydroxy-4,5-dimethyl-1-propyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate
PubChem CID58409708
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Namemethyl (6R,7R)-4,6,7-trihydroxy-4,5-dimethyl-1-propyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate
SMILESCCCC12OC(C(=O)OC)C(C)(O)C(C)(O1)[C@H](O)[C@H]2O
InChIInChI=1S/C13H22O7/c1-5-6-13-8(15)7(14)12(3,20-13)11(2,17)9(19-13)10(16)18-4/h7-9,14-15,17H,5-6H2,1-4H3/t7-,8-,9?,11?,12?,13?/m1/s1
InChIKeyLDFJKHNWVBSYTB-IXFQONNTSA-N
XLogP-0.68
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (6R,7R)-4,6,7-trihydroxy-4,5-dimethyl-1-propyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,7R)-4,6,7-trihydroxy-4,5-dimethyl-1-propyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl (6R,7R)-4,6,7-trihydroxy-4,5-dimethyl-1-propyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate (CID 58409708) is methyl (6R,7R)-4,6,7-trihydroxy-4,5-dimethyl-1-propyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl (6R,7R)-4,6,7-trihydroxy-4,5-dimethyl-1-propyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl (6R,7R)-4,6,7-trihydroxy-4,5-dimethyl-1-propyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate is CCCC12OC(C(=O)OC)C(C)(O)C(C)(O1)[C@H](O)[C@H]2O.
What is the InChIKey of methyl (6R,7R)-4,6,7-trihydroxy-4,5-dimethyl-1-propyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is LDFJKHNWVBSYTB-IXFQONNTSA-N. The full InChI is InChI=1S/C13H22O7/c1-5-6-13-8(15)7(14)12(3,20-13)11(2,17)9(19-13)10(16)18-4/h7-9,14-15,17H,5-6H2,1-4H3/t7-,8-,9?,11?,12?,13?/m1/s1.
What are the key properties of methyl (6R,7R)-4,6,7-trihydroxy-4,5-dimethyl-1-propyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate?
methyl (6R,7R)-4,6,7-trihydroxy-4,5-dimethyl-1-propyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 290.31 g/mol, XLogP of -0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7R)-4,6,7-trihydroxy-4,5-dimethyl-1-propyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 58409708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).