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

C22H38O7 — CID 134930544

IUPACditert-butyl (2S,3R)-3-[(1S)-1-hydroxypentyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate
SMILESCCCC[C@H](O)[C@@]1(C(=O)OC(C)(C)C)OC2(CCCC2)O[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C22H38O7/c1-8-9-12-15(23)22(18(25)28-20(5,6)7)16(17(24)27-19(2,3)4)26-21(29-22)13-10-11-14-21/h15-16,23H,8-14H2,1-7H3/t15-,16+,22+/m0/s1
InChIKeyGAMKNYCKGIVTNN-WJONJSRFSA-N
MW414.54 g/mol
LogP3.65
Rot. Bonds6

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

ditert-butyl (2S,3R)-3-[(1S)-1-hydroxypentyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate (PubChem CID 134930544) has the molecular formula C22H38O7 and a molecular weight of 414.54 g/mol. Its IUPAC name is ditert-butyl (2S,3R)-3-[(1S)-1-hydroxypentyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,3R)-3-[(1S)-1-hydroxypentyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate
PubChem CID134930544
Molecular FormulaC22H38O7
Molecular Weight414.54 g/mol
Exact Mass414.26
IUPAC Nameditert-butyl (2S,3R)-3-[(1S)-1-hydroxypentyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate
SMILESCCCC[C@H](O)[C@@]1(C(=O)OC(C)(C)C)OC2(CCCC2)O[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C22H38O7/c1-8-9-12-15(23)22(18(25)28-20(5,6)7)16(17(24)27-19(2,3)4)26-21(29-22)13-10-11-14-21/h15-16,23H,8-14H2,1-7H3/t15-,16+,22+/m0/s1
InChIKeyGAMKNYCKGIVTNN-WJONJSRFSA-N
XLogP3.65
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,3R)-3-[(1S)-1-hydroxypentyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate?
The IUPAC name of ditert-butyl (2S,3R)-3-[(1S)-1-hydroxypentyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate (CID 134930544) is ditert-butyl (2S,3R)-3-[(1S)-1-hydroxypentyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,3R)-3-[(1S)-1-hydroxypentyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,3R)-3-[(1S)-1-hydroxypentyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate is CCCC[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-[(1S)-1-hydroxypentyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate?
The InChIKey is GAMKNYCKGIVTNN-WJONJSRFSA-N. The full InChI is InChI=1S/C22H38O7/c1-8-9-12-15(23)22(18(25)28-20(5,6)7)16(17(24)27-19(2,3)4)26-21(29-22)13-10-11-14-21/h15-16,23H,8-14H2,1-7H3/t15-,16+,22+/m0/s1.
What are the key properties of ditert-butyl (2S,3R)-3-[(1S)-1-hydroxypentyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate?
ditert-butyl (2S,3R)-3-[(1S)-1-hydroxypentyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate has a molecular weight of 414.54 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,3R)-3-[(1S)-1-hydroxypentyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate is sourced from PubChem (CID 134930544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).