(2R,3S,4S)-2,3,4-tris(phenylmethoxy)hex-5-enal

C27H28O4 — CID 10873429

IUPAC(2R,3S,4S)-2,3,4-tris(phenylmethoxy)hex-5-enal
SMILESC=C[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](C=O)OCc1ccccc1
InChIInChI=1S/C27H28O4/c1-2-25(29-19-22-12-6-3-7-13-22)27(31-21-24-16-10-5-11-17-24)26(18-28)30-20-23-14-8-4-9-15-23/h2-18,25-27H,1,19-21H2/t25-,26-,27-/m0/s1
InChIKeyHIMSQQRMSFNULJ-QKDODKLFSA-N
MW416.52 g/mol
LogP5.13
Rot. Bonds13

About (2R,3S,4S)-2,3,4-tris(phenylmethoxy)hex-5-enal

(2R,3S,4S)-2,3,4-tris(phenylmethoxy)hex-5-enal (PubChem CID 10873429) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is (2R,3S,4S)-2,3,4-tris(phenylmethoxy)hex-5-enal.

Molecular Properties

Compound Name(2R,3S,4S)-2,3,4-tris(phenylmethoxy)hex-5-enal
PubChem CID10873429
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name(2R,3S,4S)-2,3,4-tris(phenylmethoxy)hex-5-enal
SMILESC=C[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](C=O)OCc1ccccc1
InChIInChI=1S/C27H28O4/c1-2-25(29-19-22-12-6-3-7-13-22)27(31-21-24-16-10-5-11-17-24)26(18-28)30-20-23-14-8-4-9-15-23/h2-18,25-27H,1,19-21H2/t25-,26-,27-/m0/s1
InChIKeyHIMSQQRMSFNULJ-QKDODKLFSA-N
XLogP5.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2,3,4-tris(phenylmethoxy)hex-5-enal?
The IUPAC name of (2R,3S,4S)-2,3,4-tris(phenylmethoxy)hex-5-enal (CID 10873429) is (2R,3S,4S)-2,3,4-tris(phenylmethoxy)hex-5-enal.
What is the SMILES notation for (2R,3S,4S)-2,3,4-tris(phenylmethoxy)hex-5-enal?
The canonical SMILES for (2R,3S,4S)-2,3,4-tris(phenylmethoxy)hex-5-enal is C=C[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](C=O)OCc1ccccc1.
What is the InChIKey of (2R,3S,4S)-2,3,4-tris(phenylmethoxy)hex-5-enal?
The InChIKey is HIMSQQRMSFNULJ-QKDODKLFSA-N. The full InChI is InChI=1S/C27H28O4/c1-2-25(29-19-22-12-6-3-7-13-22)27(31-21-24-16-10-5-11-17-24)26(18-28)30-20-23-14-8-4-9-15-23/h2-18,25-27H,1,19-21H2/t25-,26-,27-/m0/s1.
What are the key properties of (2R,3S,4S)-2,3,4-tris(phenylmethoxy)hex-5-enal?
(2R,3S,4S)-2,3,4-tris(phenylmethoxy)hex-5-enal has a molecular weight of 416.52 g/mol, XLogP of 5.13, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2,3,4-tris(phenylmethoxy)hex-5-enal is sourced from PubChem (CID 10873429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).