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

C16H28O5 — CID 86700737

IUPACtert-butyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxypent-4-enoate
SMILESC=C[C@H]([C@@H]1CCOC(C)(C)O1)[C@@H](OC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28O5/c1-8-11(12-9-10-19-16(5,6)20-12)13(18-7)14(17)21-15(2,3)4/h8,11-13H,1,9-10H2,2-7H3/t11-,12+,13-/m1/s1
InChIKeyXJUZGDDOFLRCDT-FRRDWIJNSA-N
MW300.40 g/mol
LogP2.69
Rot. Bonds5

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

tert-butyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxypent-4-enoate (PubChem CID 86700737) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxypent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxypent-4-enoate
PubChem CID86700737
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Nametert-butyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxypent-4-enoate
SMILESC=C[C@H]([C@@H]1CCOC(C)(C)O1)[C@@H](OC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28O5/c1-8-11(12-9-10-19-16(5,6)20-12)13(18-7)14(17)21-15(2,3)4/h8,11-13H,1,9-10H2,2-7H3/t11-,12+,13-/m1/s1
InChIKeyXJUZGDDOFLRCDT-FRRDWIJNSA-N
XLogP2.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.69
H-Bond Donors ≤ 50
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,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxypent-4-enoate?
The IUPAC name of tert-butyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxypent-4-enoate (CID 86700737) is tert-butyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxypent-4-enoate.
What is the SMILES notation for tert-butyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxypent-4-enoate?
The canonical SMILES for tert-butyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxypent-4-enoate is C=C[C@H]([C@@H]1CCOC(C)(C)O1)[C@@H](OC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxypent-4-enoate?
The InChIKey is XJUZGDDOFLRCDT-FRRDWIJNSA-N. The full InChI is InChI=1S/C16H28O5/c1-8-11(12-9-10-19-16(5,6)20-12)13(18-7)14(17)21-15(2,3)4/h8,11-13H,1,9-10H2,2-7H3/t11-,12+,13-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxypent-4-enoate?
tert-butyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxypent-4-enoate has a molecular weight of 300.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxypent-4-enoate is sourced from PubChem (CID 86700737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).