dimethyl (1R,4R,5S,6R,7R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1-(hydroxymethyl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate

C17H22O11 — CID 11069448

IUPACdimethyl (1R,4R,5S,6R,7R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1-(hydroxymethyl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate
SMILESCOC(=O)C(C(=O)OC)[C@H]1CC(=O)[C@@]2(CO)O[C@@H]1[C@H](C(=O)OC)[C@H]2C(=O)OC
InChIInChI=1S/C17H22O11/c1-24-13(20)9(14(21)25-2)7-5-8(19)17(6-18)11(16(23)27-4)10(12(7)28-17)15(22)26-3/h7,9-12,18H,5-6H2,1-4H3/t7-,10-,11+,12+,17-/m1/s1
InChIKeyPEFWATHLPYQRQP-LNKSFRHOSA-N
MW402.35 g/mol
LogP-1.75
Rot. Bonds6

About dimethyl (1R,4R,5S,6R,7R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1-(hydroxymethyl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate

dimethyl (1R,4R,5S,6R,7R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1-(hydroxymethyl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate (PubChem CID 11069448) has the molecular formula C17H22O11 and a molecular weight of 402.35 g/mol. Its IUPAC name is dimethyl (1R,4R,5S,6R,7R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1-(hydroxymethyl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4R,5S,6R,7R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1-(hydroxymethyl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate
PubChem CID11069448
Molecular FormulaC17H22O11
Molecular Weight402.35 g/mol
Exact Mass402.12
IUPAC Namedimethyl (1R,4R,5S,6R,7R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1-(hydroxymethyl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate
SMILESCOC(=O)C(C(=O)OC)[C@H]1CC(=O)[C@@]2(CO)O[C@@H]1[C@H](C(=O)OC)[C@H]2C(=O)OC
InChIInChI=1S/C17H22O11/c1-24-13(20)9(14(21)25-2)7-5-8(19)17(6-18)11(16(23)27-4)10(12(7)28-17)15(22)26-3/h7,9-12,18H,5-6H2,1-4H3/t7-,10-,11+,12+,17-/m1/s1
InChIKeyPEFWATHLPYQRQP-LNKSFRHOSA-N
XLogP-1.75
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.35
LogP ≤ 5-1.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl (1R,4R,5S,6R,7R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1-(hydroxymethyl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate with MolForge

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Related Compounds

(2R,3S,4S)-2-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylic acid
CID 11451615
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(3-oxo-butyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318804
2-(3,4-Dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethyl 5-cyclohexylpentanoate
CID 91895601
Spiculisporic acid E
CID 156582256
Cinatrin C2
CID 131946
Cinatrin B
CID 71341380
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(4-oxo-decyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318860
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(4-oxo-heptyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318881
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(2-hydroxy-ethyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318884
Triethyl butyryl citrate
CID 19424388
2-hydroxy-1-[(2S,3R,4R,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one
CID 53931680
Tetraacetyl-beta-d-glucose
CID 54104593

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4R,5S,6R,7R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1-(hydroxymethyl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate?
The IUPAC name of dimethyl (1R,4R,5S,6R,7R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1-(hydroxymethyl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate (CID 11069448) is dimethyl (1R,4R,5S,6R,7R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1-(hydroxymethyl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4R,5S,6R,7R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1-(hydroxymethyl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate?
The canonical SMILES for dimethyl (1R,4R,5S,6R,7R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1-(hydroxymethyl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate is COC(=O)C(C(=O)OC)[C@H]1CC(=O)[C@@]2(CO)O[C@@H]1[C@H](C(=O)OC)[C@H]2C(=O)OC.
What is the InChIKey of dimethyl (1R,4R,5S,6R,7R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1-(hydroxymethyl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate?
The InChIKey is PEFWATHLPYQRQP-LNKSFRHOSA-N. The full InChI is InChI=1S/C17H22O11/c1-24-13(20)9(14(21)25-2)7-5-8(19)17(6-18)11(16(23)27-4)10(12(7)28-17)15(22)26-3/h7,9-12,18H,5-6H2,1-4H3/t7-,10-,11+,12+,17-/m1/s1.
What are the key properties of dimethyl (1R,4R,5S,6R,7R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1-(hydroxymethyl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate?
dimethyl (1R,4R,5S,6R,7R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1-(hydroxymethyl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate has a molecular weight of 402.35 g/mol, XLogP of -1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4R,5S,6R,7R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1-(hydroxymethyl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate is sourced from PubChem (CID 11069448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).