dimethyl (2S,3R,4R,5R,8S,9S)-3,4,9-trihydroxy-2-methoxy-6-oxo-2-propyl-1,7-dioxaspiro[4.4]nonane-8,9-dicarboxylate

C15H22O11 — CID 58409713

IUPACdimethyl (2S,3R,4R,5R,8S,9S)-3,4,9-trihydroxy-2-methoxy-6-oxo-2-propyl-1,7-dioxaspiro[4.4]nonane-8,9-dicarboxylate
SMILESCCC[C@]1(OC)O[C@]2(C(=O)O[C@H](C(=O)OC)[C@@]2(O)C(=O)OC)[C@H](O)[C@H]1O
InChIInChI=1S/C15H22O11/c1-5-6-13(24-4)7(16)8(17)15(26-13)12(20)25-9(10(18)22-2)14(15,21)11(19)23-3/h7-9,16-17,21H,5-6H2,1-4H3/t7-,8-,9-,13+,14-,15+/m1/s1
InChIKeyYZFSVJWAHUJODH-CVGPSNPLSA-N
MW378.33 g/mol
LogP-2.38
Rot. Bonds5

About dimethyl (2S,3R,4R,5R,8S,9S)-3,4,9-trihydroxy-2-methoxy-6-oxo-2-propyl-1,7-dioxaspiro[4.4]nonane-8,9-dicarboxylate

dimethyl (2S,3R,4R,5R,8S,9S)-3,4,9-trihydroxy-2-methoxy-6-oxo-2-propyl-1,7-dioxaspiro[4.4]nonane-8,9-dicarboxylate (PubChem CID 58409713) has the molecular formula C15H22O11 and a molecular weight of 378.33 g/mol. Its IUPAC name is dimethyl (2S,3R,4R,5R,8S,9S)-3,4,9-trihydroxy-2-methoxy-6-oxo-2-propyl-1,7-dioxaspiro[4.4]nonane-8,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3R,4R,5R,8S,9S)-3,4,9-trihydroxy-2-methoxy-6-oxo-2-propyl-1,7-dioxaspiro[4.4]nonane-8,9-dicarboxylate
PubChem CID58409713
Molecular FormulaC15H22O11
Molecular Weight378.33 g/mol
Exact Mass378.12
IUPAC Namedimethyl (2S,3R,4R,5R,8S,9S)-3,4,9-trihydroxy-2-methoxy-6-oxo-2-propyl-1,7-dioxaspiro[4.4]nonane-8,9-dicarboxylate
SMILESCCC[C@]1(OC)O[C@]2(C(=O)O[C@H](C(=O)OC)[C@@]2(O)C(=O)OC)[C@H](O)[C@H]1O
InChIInChI=1S/C15H22O11/c1-5-6-13(24-4)7(16)8(17)15(26-13)12(20)25-9(10(18)22-2)14(15,21)11(19)23-3/h7-9,16-17,21H,5-6H2,1-4H3/t7-,8-,9-,13+,14-,15+/m1/s1
InChIKeyYZFSVJWAHUJODH-CVGPSNPLSA-N
XLogP-2.38
TPSA158.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.33
LogP ≤ 5-2.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl (2S,3R,4R,5R,8S,9S)-3,4,9-trihydroxy-2-methoxy-6-oxo-2-propyl-1,7-dioxaspiro[4.4]nonane-8,9-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R,4R,5R,8S,9S)-3,4,9-trihydroxy-2-methoxy-6-oxo-2-propyl-1,7-dioxaspiro[4.4]nonane-8,9-dicarboxylate?
The IUPAC name of dimethyl (2S,3R,4R,5R,8S,9S)-3,4,9-trihydroxy-2-methoxy-6-oxo-2-propyl-1,7-dioxaspiro[4.4]nonane-8,9-dicarboxylate (CID 58409713) is dimethyl (2S,3R,4R,5R,8S,9S)-3,4,9-trihydroxy-2-methoxy-6-oxo-2-propyl-1,7-dioxaspiro[4.4]nonane-8,9-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3R,4R,5R,8S,9S)-3,4,9-trihydroxy-2-methoxy-6-oxo-2-propyl-1,7-dioxaspiro[4.4]nonane-8,9-dicarboxylate?
The canonical SMILES for dimethyl (2S,3R,4R,5R,8S,9S)-3,4,9-trihydroxy-2-methoxy-6-oxo-2-propyl-1,7-dioxaspiro[4.4]nonane-8,9-dicarboxylate is CCC[C@]1(OC)O[C@]2(C(=O)O[C@H](C(=O)OC)[C@@]2(O)C(=O)OC)[C@H](O)[C@H]1O.
What is the InChIKey of dimethyl (2S,3R,4R,5R,8S,9S)-3,4,9-trihydroxy-2-methoxy-6-oxo-2-propyl-1,7-dioxaspiro[4.4]nonane-8,9-dicarboxylate?
The InChIKey is YZFSVJWAHUJODH-CVGPSNPLSA-N. The full InChI is InChI=1S/C15H22O11/c1-5-6-13(24-4)7(16)8(17)15(26-13)12(20)25-9(10(18)22-2)14(15,21)11(19)23-3/h7-9,16-17,21H,5-6H2,1-4H3/t7-,8-,9-,13+,14-,15+/m1/s1.
What are the key properties of dimethyl (2S,3R,4R,5R,8S,9S)-3,4,9-trihydroxy-2-methoxy-6-oxo-2-propyl-1,7-dioxaspiro[4.4]nonane-8,9-dicarboxylate?
dimethyl (2S,3R,4R,5R,8S,9S)-3,4,9-trihydroxy-2-methoxy-6-oxo-2-propyl-1,7-dioxaspiro[4.4]nonane-8,9-dicarboxylate has a molecular weight of 378.33 g/mol, XLogP of -2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R,4R,5R,8S,9S)-3,4,9-trihydroxy-2-methoxy-6-oxo-2-propyl-1,7-dioxaspiro[4.4]nonane-8,9-dicarboxylate is sourced from PubChem (CID 58409713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).