(2S,3R)-3-[[(2R,4S,5R)-5-hydroxy-5-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-methyloxirane-2-carbaldehyde

C16H20O5 — CID 102113579

IUPAC(2S,3R)-3-[[(2R,4S,5R)-5-hydroxy-5-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-methyloxirane-2-carbaldehyde
SMILESC[C@]1(C=O)O[C@@H]1C[C@@H]1O[C@H](c2ccccc2)OC[C@@]1(C)O
InChIInChI=1S/C16H20O5/c1-15(18)10-19-14(11-6-4-3-5-7-11)20-12(15)8-13-16(2,9-17)21-13/h3-7,9,12-14,18H,8,10H2,1-2H3/t12-,13+,14+,15+,16+/m0/s1
InChIKeyYRELOQCBYHWRSP-UYJHQMFVSA-N
MW292.33 g/mol
LogP1.60
Rot. Bonds4

About (2S,3R)-3-[[(2R,4S,5R)-5-hydroxy-5-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-methyloxirane-2-carbaldehyde

(2S,3R)-3-[[(2R,4S,5R)-5-hydroxy-5-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-methyloxirane-2-carbaldehyde (PubChem CID 102113579) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is (2S,3R)-3-[[(2R,4S,5R)-5-hydroxy-5-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-methyloxirane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R)-3-[[(2R,4S,5R)-5-hydroxy-5-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-methyloxirane-2-carbaldehyde
PubChem CID102113579
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name(2S,3R)-3-[[(2R,4S,5R)-5-hydroxy-5-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-methyloxirane-2-carbaldehyde
SMILESC[C@]1(C=O)O[C@@H]1C[C@@H]1O[C@H](c2ccccc2)OC[C@@]1(C)O
InChIInChI=1S/C16H20O5/c1-15(18)10-19-14(11-6-4-3-5-7-11)20-12(15)8-13-16(2,9-17)21-13/h3-7,9,12-14,18H,8,10H2,1-2H3/t12-,13+,14+,15+,16+/m0/s1
InChIKeyYRELOQCBYHWRSP-UYJHQMFVSA-N
XLogP1.60
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[(2R,4S,5R)-5-hydroxy-5-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-methyloxirane-2-carbaldehyde?
The IUPAC name of (2S,3R)-3-[[(2R,4S,5R)-5-hydroxy-5-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-methyloxirane-2-carbaldehyde (CID 102113579) is (2S,3R)-3-[[(2R,4S,5R)-5-hydroxy-5-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-methyloxirane-2-carbaldehyde.
What is the SMILES notation for (2S,3R)-3-[[(2R,4S,5R)-5-hydroxy-5-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-methyloxirane-2-carbaldehyde?
The canonical SMILES for (2S,3R)-3-[[(2R,4S,5R)-5-hydroxy-5-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-methyloxirane-2-carbaldehyde is C[C@]1(C=O)O[C@@H]1C[C@@H]1O[C@H](c2ccccc2)OC[C@@]1(C)O.
What is the InChIKey of (2S,3R)-3-[[(2R,4S,5R)-5-hydroxy-5-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-methyloxirane-2-carbaldehyde?
The InChIKey is YRELOQCBYHWRSP-UYJHQMFVSA-N. The full InChI is InChI=1S/C16H20O5/c1-15(18)10-19-14(11-6-4-3-5-7-11)20-12(15)8-13-16(2,9-17)21-13/h3-7,9,12-14,18H,8,10H2,1-2H3/t12-,13+,14+,15+,16+/m0/s1.
What are the key properties of (2S,3R)-3-[[(2R,4S,5R)-5-hydroxy-5-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-methyloxirane-2-carbaldehyde?
(2S,3R)-3-[[(2R,4S,5R)-5-hydroxy-5-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-methyloxirane-2-carbaldehyde has a molecular weight of 292.33 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[(2R,4S,5R)-5-hydroxy-5-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-methyloxirane-2-carbaldehyde is sourced from PubChem (CID 102113579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).