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

C19H26O5 — CID 72714036

IUPACtert-butyl (2S,3S)-2-hydroxy-3-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]pent-4-enoate
SMILESC=C[C@H]([C@@H]1CCO[C@H](c2ccccc2)O1)[C@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26O5/c1-5-14(16(20)17(21)24-19(2,3)4)15-11-12-22-18(23-15)13-9-7-6-8-10-13/h5-10,14-16,18,20H,1,11-12H2,2-4H3/t14-,15+,16+,18+/m1/s1
InChIKeyMTBBDYOCQZGQTE-CVYDXHPNSA-N
MW334.41 g/mol
LogP3.00
Rot. Bonds5

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

tert-butyl (2S,3S)-2-hydroxy-3-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]pent-4-enoate (PubChem CID 72714036) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-hydroxy-3-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-hydroxy-3-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]pent-4-enoate
PubChem CID72714036
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Nametert-butyl (2S,3S)-2-hydroxy-3-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]pent-4-enoate
SMILESC=C[C@H]([C@@H]1CCO[C@H](c2ccccc2)O1)[C@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26O5/c1-5-14(16(20)17(21)24-19(2,3)4)15-11-12-22-18(23-15)13-9-7-6-8-10-13/h5-10,14-16,18,20H,1,11-12H2,2-4H3/t14-,15+,16+,18+/m1/s1
InChIKeyMTBBDYOCQZGQTE-CVYDXHPNSA-N
XLogP3.00
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.00
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

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CID 14079045
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Hydrangeifolin I
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Benzyl beta-d-glucopyranoside
CID 188977
Benzyl beta-primeveroside
CID 131248
Phenylmethyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
CID 6453389
Vitamin B17
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(2S,3S,4R,5R,6S)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxane-3,5-diol
CID 44559130
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CID 10906400
beta-D-Galactopyranoside, phenylmethyl
CID 11032917

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-hydroxy-3-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]pent-4-enoate?
The IUPAC name of tert-butyl (2S,3S)-2-hydroxy-3-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]pent-4-enoate (CID 72714036) is tert-butyl (2S,3S)-2-hydroxy-3-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]pent-4-enoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-hydroxy-3-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]pent-4-enoate?
The canonical SMILES for tert-butyl (2S,3S)-2-hydroxy-3-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]pent-4-enoate is C=C[C@H]([C@@H]1CCO[C@H](c2ccccc2)O1)[C@H](O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-2-hydroxy-3-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]pent-4-enoate?
The InChIKey is MTBBDYOCQZGQTE-CVYDXHPNSA-N. The full InChI is InChI=1S/C19H26O5/c1-5-14(16(20)17(21)24-19(2,3)4)15-11-12-22-18(23-15)13-9-7-6-8-10-13/h5-10,14-16,18,20H,1,11-12H2,2-4H3/t14-,15+,16+,18+/m1/s1.
What are the key properties of tert-butyl (2S,3S)-2-hydroxy-3-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]pent-4-enoate?
tert-butyl (2S,3S)-2-hydroxy-3-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]pent-4-enoate has a molecular weight of 334.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-hydroxy-3-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]pent-4-enoate is sourced from PubChem (CID 72714036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).