(2R,3S,4R)-4-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-methyl-3-phenylmethoxypentanal

C22H28O4 — CID 11013724

IUPAC(2R,3S,4R)-4-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-methyl-3-phenylmethoxypentanal
SMILESCCc1oc([C@H](C)[C@H](OCc2ccccc2)[C@@H](C)C=O)c(C)c(=O)c1C
InChIInChI=1S/C22H28O4/c1-6-19-15(3)20(24)16(4)22(26-19)17(5)21(14(2)12-23)25-13-18-10-8-7-9-11-18/h7-12,14,17,21H,6,13H2,1-5H3/t14-,17+,21+/m0/s1
InChIKeyDIGCMWNAJSTRQS-AVBTWRTFSA-N
MW356.46 g/mol
LogP4.34
Rot. Bonds8

About (2R,3S,4R)-4-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-methyl-3-phenylmethoxypentanal

(2R,3S,4R)-4-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-methyl-3-phenylmethoxypentanal (PubChem CID 11013724) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (2R,3S,4R)-4-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-methyl-3-phenylmethoxypentanal.

Molecular Properties

Compound Name(2R,3S,4R)-4-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-methyl-3-phenylmethoxypentanal
PubChem CID11013724
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(2R,3S,4R)-4-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-methyl-3-phenylmethoxypentanal
SMILESCCc1oc([C@H](C)[C@H](OCc2ccccc2)[C@@H](C)C=O)c(C)c(=O)c1C
InChIInChI=1S/C22H28O4/c1-6-19-15(3)20(24)16(4)22(26-19)17(5)21(14(2)12-23)25-13-18-10-8-7-9-11-18/h7-12,14,17,21H,6,13H2,1-5H3/t14-,17+,21+/m0/s1
InChIKeyDIGCMWNAJSTRQS-AVBTWRTFSA-N
XLogP4.34
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,3S,4S,5R,6R)-3,7-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptan-2-yl]-6-ethyl-3,5-dimethylpyran-4-one
CID 11453642
(2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 12995469
(2R,3S,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 11738903
(2S,3S)-3-methyl-2-phenylmethoxypentanal
CID 86607759
2-ethyl-3,5-dimethyl-6-phenylpyran-4-one
CID 102311710
(2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal
CID 54752965
(2S,4S)-2-methyl-4-phenylmethoxypentanal
CID 10632107
(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
CID 18610492
2-methoxy-2-phenylmethoxyacetaldehyde
CID 87601586
(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 11118487
(2S,3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-3-phenylmethoxypentanal
CID 14394625
(2S,3R)-2-(dibenzylamino)-3-phenylmethoxybutanal
CID 101382719

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-methyl-3-phenylmethoxypentanal?
The IUPAC name of (2R,3S,4R)-4-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-methyl-3-phenylmethoxypentanal (CID 11013724) is (2R,3S,4R)-4-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-methyl-3-phenylmethoxypentanal.
What is the SMILES notation for (2R,3S,4R)-4-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-methyl-3-phenylmethoxypentanal?
The canonical SMILES for (2R,3S,4R)-4-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-methyl-3-phenylmethoxypentanal is CCc1oc([C@H](C)[C@H](OCc2ccccc2)[C@@H](C)C=O)c(C)c(=O)c1C.
What is the InChIKey of (2R,3S,4R)-4-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-methyl-3-phenylmethoxypentanal?
The InChIKey is DIGCMWNAJSTRQS-AVBTWRTFSA-N. The full InChI is InChI=1S/C22H28O4/c1-6-19-15(3)20(24)16(4)22(26-19)17(5)21(14(2)12-23)25-13-18-10-8-7-9-11-18/h7-12,14,17,21H,6,13H2,1-5H3/t14-,17+,21+/m0/s1.
What are the key properties of (2R,3S,4R)-4-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-methyl-3-phenylmethoxypentanal?
(2R,3S,4R)-4-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-methyl-3-phenylmethoxypentanal has a molecular weight of 356.46 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-methyl-3-phenylmethoxypentanal is sourced from PubChem (CID 11013724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).