methyl (1S,2R,3R,5S,7S)-2,3-dihydroxy-7-[[(2S)-2-methylbutanoyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate

C14H22O8 — CID 118721532

IUPACmethyl (1S,2R,3R,5S,7S)-2,3-dihydroxy-7-[[(2S)-2-methylbutanoyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate
SMILESCC[C@H](C)C(=O)OC[C@@H]1O[C@@]2(C(=O)OC)C[C@@H](O)[C@@H](O)[C@@H]1O2
InChIInChI=1S/C14H22O8/c1-4-7(2)12(17)20-6-9-11-10(16)8(15)5-14(21-9,22-11)13(18)19-3/h7-11,15-16H,4-6H2,1-3H3/t7-,8+,9-,10+,11+,14-/m0/s1
InChIKeyPSAJXLVLNOCEGR-GJHZLDDASA-N
MW318.32 g/mol
LogP-0.65
Rot. Bonds5

About methyl (1S,2R,3R,5S,7S)-2,3-dihydroxy-7-[[(2S)-2-methylbutanoyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate

methyl (1S,2R,3R,5S,7S)-2,3-dihydroxy-7-[[(2S)-2-methylbutanoyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate (PubChem CID 118721532) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is methyl (1S,2R,3R,5S,7S)-2,3-dihydroxy-7-[[(2S)-2-methylbutanoyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3R,5S,7S)-2,3-dihydroxy-7-[[(2S)-2-methylbutanoyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate
PubChem CID118721532
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Namemethyl (1S,2R,3R,5S,7S)-2,3-dihydroxy-7-[[(2S)-2-methylbutanoyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate
SMILESCC[C@H](C)C(=O)OC[C@@H]1O[C@@]2(C(=O)OC)C[C@@H](O)[C@@H](O)[C@@H]1O2
InChIInChI=1S/C14H22O8/c1-4-7(2)12(17)20-6-9-11-10(16)8(15)5-14(21-9,22-11)13(18)19-3/h7-11,15-16H,4-6H2,1-3H3/t7-,8+,9-,10+,11+,14-/m0/s1
InChIKeyPSAJXLVLNOCEGR-GJHZLDDASA-N
XLogP-0.65
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (1S,2R,3R,5S,7S)-2,3-dihydroxy-7-[[(2S)-2-methylbutanoyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3R,5S,7S)-2,3-dihydroxy-7-[[(2S)-2-methylbutanoyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
The IUPAC name of methyl (1S,2R,3R,5S,7S)-2,3-dihydroxy-7-[[(2S)-2-methylbutanoyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate (CID 118721532) is methyl (1S,2R,3R,5S,7S)-2,3-dihydroxy-7-[[(2S)-2-methylbutanoyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate.
What is the SMILES notation for methyl (1S,2R,3R,5S,7S)-2,3-dihydroxy-7-[[(2S)-2-methylbutanoyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
The canonical SMILES for methyl (1S,2R,3R,5S,7S)-2,3-dihydroxy-7-[[(2S)-2-methylbutanoyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate is CC[C@H](C)C(=O)OC[C@@H]1O[C@@]2(C(=O)OC)C[C@@H](O)[C@@H](O)[C@@H]1O2.
What is the InChIKey of methyl (1S,2R,3R,5S,7S)-2,3-dihydroxy-7-[[(2S)-2-methylbutanoyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
The InChIKey is PSAJXLVLNOCEGR-GJHZLDDASA-N. The full InChI is InChI=1S/C14H22O8/c1-4-7(2)12(17)20-6-9-11-10(16)8(15)5-14(21-9,22-11)13(18)19-3/h7-11,15-16H,4-6H2,1-3H3/t7-,8+,9-,10+,11+,14-/m0/s1.
What are the key properties of methyl (1S,2R,3R,5S,7S)-2,3-dihydroxy-7-[[(2S)-2-methylbutanoyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate?
methyl (1S,2R,3R,5S,7S)-2,3-dihydroxy-7-[[(2S)-2-methylbutanoyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate has a molecular weight of 318.32 g/mol, XLogP of -0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3R,5S,7S)-2,3-dihydroxy-7-[[(2S)-2-methylbutanoyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate is sourced from PubChem (CID 118721532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).