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

C13H22O5 — CID 72714037

IUPACtert-butyl (2S,3S)-3-[(4S)-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate
SMILESC=C[C@H]([C@@H]1CCOCO1)[C@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O5/c1-5-9(10-6-7-16-8-17-10)11(14)12(15)18-13(2,3)4/h5,9-11,14H,1,6-8H2,2-4H3/t9-,10+,11+/m1/s1
InChIKeyHEFANRBWGKUSQV-VWYCJHECSA-N
MW258.31 g/mol
LogP1.25
Rot. Bonds4

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

tert-butyl (2S,3S)-3-[(4S)-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate (PubChem CID 72714037) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[(4S)-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-[(4S)-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate
PubChem CID72714037
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Nametert-butyl (2S,3S)-3-[(4S)-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate
SMILESC=C[C@H]([C@@H]1CCOCO1)[C@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O5/c1-5-9(10-6-7-16-8-17-10)11(14)12(15)18-13(2,3)4/h5,9-11,14H,1,6-8H2,2-4H3/t9-,10+,11+/m1/s1
InChIKeyHEFANRBWGKUSQV-VWYCJHECSA-N
XLogP1.25
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(4R,5R,6S)-5-hydroxy-2,2,4,6-tetramethyl-5-prop-2-enyl-1,3-dioxan-4-yl]acetate
CID 101385055
tert-butyl (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate
CID 14167476
tert-butyl (5R)-5-ethenyl-4-(2-hydroxyethyl)-2-oxo-1,3-dioxane-4-carboxylate
CID 134855114
tert-butyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate
CID 134916333
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
tert-butyl (2S,3S)-3-[(4S)-2,2-diethyl-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate
CID 72714039
tert-butyl (2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate
CID 14167473
tert-butyl (2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate
CID 14167474
3-methoxy-2-prop-2-enyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
CID 67111872
tert-butyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate
CID 72714038
(2R,3R)-t-Butyl 3-((S)-2,2-dimethyl-1,3-dioxan-4-yl)-2-methoxypent-4-enoate
CID 86700737
(2R,3S)-t-Butyl 3-((S)-2,2-dimethyl-1,3-dioxan-4-yl)-2-hydroxypent-4-enoate
CID 86700738

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-[(4S)-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate?
The IUPAC name of tert-butyl (2S,3S)-3-[(4S)-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate (CID 72714037) is tert-butyl (2S,3S)-3-[(4S)-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate.
What is the SMILES notation for tert-butyl (2S,3S)-3-[(4S)-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate?
The canonical SMILES for tert-butyl (2S,3S)-3-[(4S)-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate is C=C[C@H]([C@@H]1CCOCO1)[C@H](O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-3-[(4S)-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate?
The InChIKey is HEFANRBWGKUSQV-VWYCJHECSA-N. The full InChI is InChI=1S/C13H22O5/c1-5-9(10-6-7-16-8-17-10)11(14)12(15)18-13(2,3)4/h5,9-11,14H,1,6-8H2,2-4H3/t9-,10+,11+/m1/s1.
What are the key properties of tert-butyl (2S,3S)-3-[(4S)-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate?
tert-butyl (2S,3S)-3-[(4S)-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate has a molecular weight of 258.31 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-[(4S)-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate is sourced from PubChem (CID 72714037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).