(2R)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanal

C15H20O4 — CID 87897708

IUPAC(2R)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanal
SMILESCOc1ccc(C2OC[C@H](C)[C@@H]([C@@H](C)C=O)O2)cc1
InChIInChI=1S/C15H20O4/c1-10(8-16)14-11(2)9-18-15(19-14)12-4-6-13(17-3)7-5-12/h4-8,10-11,14-15H,9H2,1-3H3/t10-,11-,14+,15?/m0/s1
InChIKeyKABAFRYLLDSUCR-YNWUBMQCSA-N
MW264.32 g/mol
LogP2.58
Rot. Bonds4

About (2R)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanal

(2R)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanal (PubChem CID 87897708) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2R)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanal.

Molecular Properties

Compound Name(2R)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanal
PubChem CID87897708
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(2R)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanal
SMILESCOc1ccc(C2OC[C@H](C)[C@@H]([C@@H](C)C=O)O2)cc1
InChIInChI=1S/C15H20O4/c1-10(8-16)14-11(2)9-18-15(19-14)12-4-6-13(17-3)7-5-12/h4-8,10-11,14-15H,9H2,1-3H3/t10-,11-,14+,15?/m0/s1
InChIKeyKABAFRYLLDSUCR-YNWUBMQCSA-N
XLogP2.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanal?
The IUPAC name of (2R)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanal (CID 87897708) is (2R)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanal.
What is the SMILES notation for (2R)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanal?
The canonical SMILES for (2R)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanal is COc1ccc(C2OC[C@H](C)[C@@H]([C@@H](C)C=O)O2)cc1.
What is the InChIKey of (2R)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanal?
The InChIKey is KABAFRYLLDSUCR-YNWUBMQCSA-N. The full InChI is InChI=1S/C15H20O4/c1-10(8-16)14-11(2)9-18-15(19-14)12-4-6-13(17-3)7-5-12/h4-8,10-11,14-15H,9H2,1-3H3/t10-,11-,14+,15?/m0/s1.
What are the key properties of (2R)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanal?
(2R)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanal has a molecular weight of 264.32 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanal is sourced from PubChem (CID 87897708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).