tert-butyl (2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate

C15H26O5 — CID 86700738

IUPACtert-butyl (2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate
SMILESC=C[C@H]([C@@H]1CCOC(C)(C)O1)[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C15H26O5/c1-7-10(11-8-9-18-15(5,6)19-11)12(16)13(17)20-14(2,3)4/h7,10-12,16H,1,8-9H2,2-6H3/t10-,11+,12-/m1/s1
InChIKeyKMLSUNHVTNIMJV-GRYCIOLGSA-N
MW286.37 g/mol
LogP2.03
Rot. Bonds4

About tert-butyl (2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate

tert-butyl (2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate (PubChem CID 86700738) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate
PubChem CID86700738
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Nametert-butyl (2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate
SMILESC=C[C@H]([C@@H]1CCOC(C)(C)O1)[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C15H26O5/c1-7-10(11-8-9-18-15(5,6)19-11)12(16)13(17)20-14(2,3)4/h7,10-12,16H,1,8-9H2,2-6H3/t10-,11+,12-/m1/s1
InChIKeyKMLSUNHVTNIMJV-GRYCIOLGSA-N
XLogP2.03
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate?
The IUPAC name of tert-butyl (2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate (CID 86700738) is tert-butyl (2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate.
What is the SMILES notation for tert-butyl (2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate?
The canonical SMILES for tert-butyl (2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate is C=C[C@H]([C@@H]1CCOC(C)(C)O1)[C@@H](O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate?
The InChIKey is KMLSUNHVTNIMJV-GRYCIOLGSA-N. The full InChI is InChI=1S/C15H26O5/c1-7-10(11-8-9-18-15(5,6)19-11)12(16)13(17)20-14(2,3)4/h7,10-12,16H,1,8-9H2,2-6H3/t10-,11+,12-/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate?
tert-butyl (2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate has a molecular weight of 286.37 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate is sourced from PubChem (CID 86700738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).