ditert-butyl (2S,3R)-3-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate

C20H32O9 — CID 134931360

IUPACditert-butyl (2S,3R)-3-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate
SMILESCOC(=O)[C@H](O)[C@@]1(C(=O)OC(C)(C)C)OC2(CCCC2)O[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32O9/c1-17(2,3)27-15(23)13-20(12(21)14(22)25-7,16(24)28-18(4,5)6)29-19(26-13)10-8-9-11-19/h12-13,21H,8-11H2,1-7H3/t12-,13+,20+/m0/s1
InChIKeyRMFAEZZIIQFLJS-MRRFBWAASA-N
MW416.47 g/mol
LogP1.63
Rot. Bonds4

About ditert-butyl (2S,3R)-3-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate

ditert-butyl (2S,3R)-3-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate (PubChem CID 134931360) has the molecular formula C20H32O9 and a molecular weight of 416.47 g/mol. Its IUPAC name is ditert-butyl (2S,3R)-3-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,3R)-3-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate
PubChem CID134931360
Molecular FormulaC20H32O9
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Nameditert-butyl (2S,3R)-3-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate
SMILESCOC(=O)[C@H](O)[C@@]1(C(=O)OC(C)(C)C)OC2(CCCC2)O[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32O9/c1-17(2,3)27-15(23)13-20(12(21)14(22)25-7,16(24)28-18(4,5)6)29-19(26-13)10-8-9-11-19/h12-13,21H,8-11H2,1-7H3/t12-,13+,20+/m0/s1
InChIKeyRMFAEZZIIQFLJS-MRRFBWAASA-N
XLogP1.63
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,5-Dibutyl methyl hydroxycitrate
CID 9974117
2-(Hydroxymethyl)-8,8-dimethyl-3,7,9-trioxaspiro[4.4]nonan-4-one
CID 504287
2-(4-(2-(Tert-butoxy)-2-oxoethyl)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid
CID 132849738
(2S,3R)-Ethyl 3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,3-dihydroxy-2-methylpropanoate
CID 52987879
Tris(2-hydroxypropyl)-2-hydroxypropane-1,2,3-tricarboxylate
CID 129851549
Acetic acid;tributyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 87624602
ditert-butyl (2S,3S)-3-[(2S)-2-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate
CID 15395407
Glycerol acetate citrate succinate
CID 129761839
Tris(5-hydroxypentyl)-2-hydroxypropane-1,2,3-tricarboxylate
CID 129851613
(2S,3S)-3-acetyloxy-5-oxooxolane-2,3-dicarboxylic acid
CID 134892634
tert-butyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-(hydroxymethyl)propanoate
CID 134930572
ditert-butyl (2S,3S)-3-[(2R)-2-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate
CID 134931533

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,3R)-3-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate?
The IUPAC name of ditert-butyl (2S,3R)-3-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate (CID 134931360) is ditert-butyl (2S,3R)-3-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,3R)-3-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,3R)-3-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate is COC(=O)[C@H](O)[C@@]1(C(=O)OC(C)(C)C)OC2(CCCC2)O[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,3R)-3-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate?
The InChIKey is RMFAEZZIIQFLJS-MRRFBWAASA-N. The full InChI is InChI=1S/C20H32O9/c1-17(2,3)27-15(23)13-20(12(21)14(22)25-7,16(24)28-18(4,5)6)29-19(26-13)10-8-9-11-19/h12-13,21H,8-11H2,1-7H3/t12-,13+,20+/m0/s1.
What are the key properties of ditert-butyl (2S,3R)-3-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate?
ditert-butyl (2S,3R)-3-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate has a molecular weight of 416.47 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,3R)-3-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate is sourced from PubChem (CID 134931360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).