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

C21H34O9 — CID 15395407

IUPACditert-butyl (2S,3S)-3-[(2S)-2-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate
SMILESCOC(=O)[C@@](C)(O)[C@@]1(C(=O)OC(C)(C)C)OC2(CCCC2)O[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C21H34O9/c1-17(2,3)28-14(22)13-21(16(24)29-18(4,5)6,19(7,25)15(23)26-8)30-20(27-13)11-9-10-12-20/h13,25H,9-12H2,1-8H3/t13-,19-,21-/m1/s1
InChIKeyVTWJIBZNHGAFFR-WHIIXXIBSA-N
MW430.49 g/mol
LogP2.02
Rot. Bonds4

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

ditert-butyl (2S,3S)-3-[(2S)-2-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate (PubChem CID 15395407) has the molecular formula C21H34O9 and a molecular weight of 430.49 g/mol. Its IUPAC name is ditert-butyl (2S,3S)-3-[(2S)-2-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,3S)-3-[(2S)-2-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate
PubChem CID15395407
Molecular FormulaC21H34O9
Molecular Weight430.49 g/mol
Exact Mass430.22
IUPAC Nameditert-butyl (2S,3S)-3-[(2S)-2-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate
SMILESCOC(=O)[C@@](C)(O)[C@@]1(C(=O)OC(C)(C)C)OC2(CCCC2)O[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C21H34O9/c1-17(2,3)28-14(22)13-21(16(24)29-18(4,5)6,19(7,25)15(23)26-8)30-20(27-13)11-9-10-12-20/h13,25H,9-12H2,1-8H3/t13-,19-,21-/m1/s1
InChIKeyVTWJIBZNHGAFFR-WHIIXXIBSA-N
XLogP2.02
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 52.02
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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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,3S)-3-[(2S)-2-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate?
The IUPAC name of 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) is ditert-butyl (2S,3S)-3-[(2S)-2-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,3S)-3-[(2S)-2-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,3S)-3-[(2S)-2-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate is COC(=O)[C@@](C)(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,3S)-3-[(2S)-2-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate?
The InChIKey is VTWJIBZNHGAFFR-WHIIXXIBSA-N. The full InChI is InChI=1S/C21H34O9/c1-17(2,3)28-14(22)13-21(16(24)29-18(4,5)6,19(7,25)15(23)26-8)30-20(27-13)11-9-10-12-20/h13,25H,9-12H2,1-8H3/t13-,19-,21-/m1/s1.
What are the key properties of ditert-butyl (2S,3S)-3-[(2S)-2-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate?
ditert-butyl (2S,3S)-3-[(2S)-2-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate has a molecular weight of 430.49 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,3S)-3-[(2S)-2-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate is sourced from PubChem (CID 15395407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).