tert-butyl [(3S,5R)-5-methoxy-4,4-dimethyl-5-[(4R)-6-oxo-1,3-dioxan-4-yl]pent-1-en-3-yl] carbonate

C17H28O7 — CID 11198718

IUPACtert-butyl [(3S,5R)-5-methoxy-4,4-dimethyl-5-[(4R)-6-oxo-1,3-dioxan-4-yl]pent-1-en-3-yl] carbonate
SMILESC=C[C@H](OC(=O)OC(C)(C)C)C(C)(C)[C@@H](OC)[C@H]1CC(=O)OCO1
InChIInChI=1S/C17H28O7/c1-8-12(23-15(19)24-16(2,3)4)17(5,6)14(20-7)11-9-13(18)22-10-21-11/h8,11-12,14H,1,9-10H2,2-7H3/t11-,12+,14+/m1/s1
InChIKeyHAGLXHPOEHSYIK-DYEKYZERSA-N
MW344.40 g/mol
LogP2.82
Rot. Bonds6

About tert-butyl [(3S,5R)-5-methoxy-4,4-dimethyl-5-[(4R)-6-oxo-1,3-dioxan-4-yl]pent-1-en-3-yl] carbonate

tert-butyl [(3S,5R)-5-methoxy-4,4-dimethyl-5-[(4R)-6-oxo-1,3-dioxan-4-yl]pent-1-en-3-yl] carbonate (PubChem CID 11198718) has the molecular formula C17H28O7 and a molecular weight of 344.40 g/mol. Its IUPAC name is tert-butyl [(3S,5R)-5-methoxy-4,4-dimethyl-5-[(4R)-6-oxo-1,3-dioxan-4-yl]pent-1-en-3-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(3S,5R)-5-methoxy-4,4-dimethyl-5-[(4R)-6-oxo-1,3-dioxan-4-yl]pent-1-en-3-yl] carbonate
PubChem CID11198718
Molecular FormulaC17H28O7
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Nametert-butyl [(3S,5R)-5-methoxy-4,4-dimethyl-5-[(4R)-6-oxo-1,3-dioxan-4-yl]pent-1-en-3-yl] carbonate
SMILESC=C[C@H](OC(=O)OC(C)(C)C)C(C)(C)[C@@H](OC)[C@H]1CC(=O)OCO1
InChIInChI=1S/C17H28O7/c1-8-12(23-15(19)24-16(2,3)4)17(5,6)14(20-7)11-9-13(18)22-10-21-11/h8,11-12,14H,1,9-10H2,2-7H3/t11-,12+,14+/m1/s1
InChIKeyHAGLXHPOEHSYIK-DYEKYZERSA-N
XLogP2.82
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(3S,5R)-5-methoxy-4,4-dimethyl-5-[(4R)-6-oxo-1,3-dioxan-4-yl]pent-1-en-3-yl] carbonate?
The IUPAC name of tert-butyl [(3S,5R)-5-methoxy-4,4-dimethyl-5-[(4R)-6-oxo-1,3-dioxan-4-yl]pent-1-en-3-yl] carbonate (CID 11198718) is tert-butyl [(3S,5R)-5-methoxy-4,4-dimethyl-5-[(4R)-6-oxo-1,3-dioxan-4-yl]pent-1-en-3-yl] carbonate.
What is the SMILES notation for tert-butyl [(3S,5R)-5-methoxy-4,4-dimethyl-5-[(4R)-6-oxo-1,3-dioxan-4-yl]pent-1-en-3-yl] carbonate?
The canonical SMILES for tert-butyl [(3S,5R)-5-methoxy-4,4-dimethyl-5-[(4R)-6-oxo-1,3-dioxan-4-yl]pent-1-en-3-yl] carbonate is C=C[C@H](OC(=O)OC(C)(C)C)C(C)(C)[C@@H](OC)[C@H]1CC(=O)OCO1.
What is the InChIKey of tert-butyl [(3S,5R)-5-methoxy-4,4-dimethyl-5-[(4R)-6-oxo-1,3-dioxan-4-yl]pent-1-en-3-yl] carbonate?
The InChIKey is HAGLXHPOEHSYIK-DYEKYZERSA-N. The full InChI is InChI=1S/C17H28O7/c1-8-12(23-15(19)24-16(2,3)4)17(5,6)14(20-7)11-9-13(18)22-10-21-11/h8,11-12,14H,1,9-10H2,2-7H3/t11-,12+,14+/m1/s1.
What are the key properties of tert-butyl [(3S,5R)-5-methoxy-4,4-dimethyl-5-[(4R)-6-oxo-1,3-dioxan-4-yl]pent-1-en-3-yl] carbonate?
tert-butyl [(3S,5R)-5-methoxy-4,4-dimethyl-5-[(4R)-6-oxo-1,3-dioxan-4-yl]pent-1-en-3-yl] carbonate has a molecular weight of 344.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(3S,5R)-5-methoxy-4,4-dimethyl-5-[(4R)-6-oxo-1,3-dioxan-4-yl]pent-1-en-3-yl] carbonate is sourced from PubChem (CID 11198718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).