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

C17H28O8 — CID 102354986

IUPACtert-butyl [(3S,5R)-5-[(4R,5R)-5-hydroxy-6-oxo-1,3-dioxan-4-yl]-5-methoxy-4,4-dimethylpent-1-en-3-yl] carbonate
SMILESC=C[C@H](OC(=O)OC(C)(C)C)C(C)(C)[C@@H](OC)[C@@H]1OCOC(=O)[C@@H]1O
InChIInChI=1S/C17H28O8/c1-8-10(24-15(20)25-16(2,3)4)17(5,6)13(21-7)12-11(18)14(19)23-9-22-12/h8,10-13,18H,1,9H2,2-7H3/t10-,11+,12+,13-/m0/s1
InChIKeyUNUBNYFSCGWWAL-LOWDOPEQSA-N
MW360.40 g/mol
LogP1.79
Rot. Bonds6

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

tert-butyl [(3S,5R)-5-[(4R,5R)-5-hydroxy-6-oxo-1,3-dioxan-4-yl]-5-methoxy-4,4-dimethylpent-1-en-3-yl] carbonate (PubChem CID 102354986) has the molecular formula C17H28O8 and a molecular weight of 360.40 g/mol. Its IUPAC name is tert-butyl [(3S,5R)-5-[(4R,5R)-5-hydroxy-6-oxo-1,3-dioxan-4-yl]-5-methoxy-4,4-dimethylpent-1-en-3-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(3S,5R)-5-[(4R,5R)-5-hydroxy-6-oxo-1,3-dioxan-4-yl]-5-methoxy-4,4-dimethylpent-1-en-3-yl] carbonate
PubChem CID102354986
Molecular FormulaC17H28O8
Molecular Weight360.40 g/mol
Exact Mass360.18
IUPAC Nametert-butyl [(3S,5R)-5-[(4R,5R)-5-hydroxy-6-oxo-1,3-dioxan-4-yl]-5-methoxy-4,4-dimethylpent-1-en-3-yl] carbonate
SMILESC=C[C@H](OC(=O)OC(C)(C)C)C(C)(C)[C@@H](OC)[C@@H]1OCOC(=O)[C@@H]1O
InChIInChI=1S/C17H28O8/c1-8-10(24-15(20)25-16(2,3)4)17(5,6)13(21-7)12-11(18)14(19)23-9-22-12/h8,10-13,18H,1,9H2,2-7H3/t10-,11+,12+,13-/m0/s1
InChIKeyUNUBNYFSCGWWAL-LOWDOPEQSA-N
XLogP1.79
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl [(3S,5R)-5-[(4R,5R)-5-hydroxy-6-oxo-1,3-dioxan-4-yl]-5-methoxy-4,4-dimethylpent-1-en-3-yl] carbonate with MolForge

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Launch Full Analysis

Related Compounds

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
tert-butyl (2R,3R)-3-[(4S,6R)-2,2-diethyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate
CID 72713818
ethyl (2S,3R)-3-[(3S)-3-[(2R,3R,5R,6S)-5-hydroxy-3,6-dimethyloxan-2-yl]oxypent-4-enyl]oxirane-2-carboxylate
CID 155384332
tert-butyl [(3S,5R)-5-[(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1,3-dioxan-4-yl]-5-methoxy-4,4-dimethylpent-1-en-3-yl] carbonate
CID 102354992
tert-butyl (2S,3S)-3-[(4S,6R)-2,2-diethyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate
CID 102436078

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(3S,5R)-5-[(4R,5R)-5-hydroxy-6-oxo-1,3-dioxan-4-yl]-5-methoxy-4,4-dimethylpent-1-en-3-yl] carbonate?
The IUPAC name of tert-butyl [(3S,5R)-5-[(4R,5R)-5-hydroxy-6-oxo-1,3-dioxan-4-yl]-5-methoxy-4,4-dimethylpent-1-en-3-yl] carbonate (CID 102354986) is tert-butyl [(3S,5R)-5-[(4R,5R)-5-hydroxy-6-oxo-1,3-dioxan-4-yl]-5-methoxy-4,4-dimethylpent-1-en-3-yl] carbonate.
What is the SMILES notation for tert-butyl [(3S,5R)-5-[(4R,5R)-5-hydroxy-6-oxo-1,3-dioxan-4-yl]-5-methoxy-4,4-dimethylpent-1-en-3-yl] carbonate?
The canonical SMILES for tert-butyl [(3S,5R)-5-[(4R,5R)-5-hydroxy-6-oxo-1,3-dioxan-4-yl]-5-methoxy-4,4-dimethylpent-1-en-3-yl] carbonate is C=C[C@H](OC(=O)OC(C)(C)C)C(C)(C)[C@@H](OC)[C@@H]1OCOC(=O)[C@@H]1O.
What is the InChIKey of tert-butyl [(3S,5R)-5-[(4R,5R)-5-hydroxy-6-oxo-1,3-dioxan-4-yl]-5-methoxy-4,4-dimethylpent-1-en-3-yl] carbonate?
The InChIKey is UNUBNYFSCGWWAL-LOWDOPEQSA-N. The full InChI is InChI=1S/C17H28O8/c1-8-10(24-15(20)25-16(2,3)4)17(5,6)13(21-7)12-11(18)14(19)23-9-22-12/h8,10-13,18H,1,9H2,2-7H3/t10-,11+,12+,13-/m0/s1.
What are the key properties of tert-butyl [(3S,5R)-5-[(4R,5R)-5-hydroxy-6-oxo-1,3-dioxan-4-yl]-5-methoxy-4,4-dimethylpent-1-en-3-yl] carbonate?
tert-butyl [(3S,5R)-5-[(4R,5R)-5-hydroxy-6-oxo-1,3-dioxan-4-yl]-5-methoxy-4,4-dimethylpent-1-en-3-yl] carbonate has a molecular weight of 360.40 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(3S,5R)-5-[(4R,5R)-5-hydroxy-6-oxo-1,3-dioxan-4-yl]-5-methoxy-4,4-dimethylpent-1-en-3-yl] carbonate is sourced from PubChem (CID 102354986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).