(2R,3R,4R)-3,4,7-trihydroxy-6-methyl-5-oxo-2-phenylmethoxyheptanal

C15H20O6 — CID 102041193

IUPAC(2R,3R,4R)-3,4,7-trihydroxy-6-methyl-5-oxo-2-phenylmethoxyheptanal
SMILESCC(CO)C(=O)[C@H](O)[C@@H](O)[C@H](C=O)OCc1ccccc1
InChIInChI=1S/C15H20O6/c1-10(7-16)13(18)15(20)14(19)12(8-17)21-9-11-5-3-2-4-6-11/h2-6,8,10,12,14-16,19-20H,7,9H2,1H3/t10?,12-,14-,15-/m0/s1
InChIKeyDPLMWIFOLTZFEU-ZRZIZSTPSA-N
MW296.32 g/mol
LogP-0.31
Rot. Bonds9

About (2R,3R,4R)-3,4,7-trihydroxy-6-methyl-5-oxo-2-phenylmethoxyheptanal

(2R,3R,4R)-3,4,7-trihydroxy-6-methyl-5-oxo-2-phenylmethoxyheptanal (PubChem CID 102041193) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (2R,3R,4R)-3,4,7-trihydroxy-6-methyl-5-oxo-2-phenylmethoxyheptanal.

Molecular Properties

Compound Name(2R,3R,4R)-3,4,7-trihydroxy-6-methyl-5-oxo-2-phenylmethoxyheptanal
PubChem CID102041193
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(2R,3R,4R)-3,4,7-trihydroxy-6-methyl-5-oxo-2-phenylmethoxyheptanal
SMILESCC(CO)C(=O)[C@H](O)[C@@H](O)[C@H](C=O)OCc1ccccc1
InChIInChI=1S/C15H20O6/c1-10(7-16)13(18)15(20)14(19)12(8-17)21-9-11-5-3-2-4-6-11/h2-6,8,10,12,14-16,19-20H,7,9H2,1H3/t10?,12-,14-,15-/m0/s1
InChIKeyDPLMWIFOLTZFEU-ZRZIZSTPSA-N
XLogP-0.31
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4R)-3,4,7-trihydroxy-6-methyl-5-oxo-2-phenylmethoxyheptanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal
CID 88598218
(2R,3R,4S)-3-hydroxy-2-(hydroxymethyl)-4-phenylmethoxypentanedial
CID 15235480
3,4-dihydroxy-2-phenylmethoxybutanal
CID 174530051
(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
CID 18610492
(2S,3S)-3-methyl-2-phenylmethoxypentanal
CID 86607759
(E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid
CID 11139101
(2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal
CID 174667133
(2R,3R,4S,5R)-6-hydroxy-2,3,4,5-tetrakis(phenylmethoxy)hexanal
CID 54316923
(2R,3R)-2-phenylmethoxybutane-1,3-diol
CID 130609358
(2R,3R)-2,3-bis(phenylmethoxy)pent-4-enal
CID 56926974
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
(2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol
CID 46855133

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3,4,7-trihydroxy-6-methyl-5-oxo-2-phenylmethoxyheptanal?
The IUPAC name of (2R,3R,4R)-3,4,7-trihydroxy-6-methyl-5-oxo-2-phenylmethoxyheptanal (CID 102041193) is (2R,3R,4R)-3,4,7-trihydroxy-6-methyl-5-oxo-2-phenylmethoxyheptanal.
What is the SMILES notation for (2R,3R,4R)-3,4,7-trihydroxy-6-methyl-5-oxo-2-phenylmethoxyheptanal?
The canonical SMILES for (2R,3R,4R)-3,4,7-trihydroxy-6-methyl-5-oxo-2-phenylmethoxyheptanal is CC(CO)C(=O)[C@H](O)[C@@H](O)[C@H](C=O)OCc1ccccc1.
What is the InChIKey of (2R,3R,4R)-3,4,7-trihydroxy-6-methyl-5-oxo-2-phenylmethoxyheptanal?
The InChIKey is DPLMWIFOLTZFEU-ZRZIZSTPSA-N. The full InChI is InChI=1S/C15H20O6/c1-10(7-16)13(18)15(20)14(19)12(8-17)21-9-11-5-3-2-4-6-11/h2-6,8,10,12,14-16,19-20H,7,9H2,1H3/t10?,12-,14-,15-/m0/s1.
What are the key properties of (2R,3R,4R)-3,4,7-trihydroxy-6-methyl-5-oxo-2-phenylmethoxyheptanal?
(2R,3R,4R)-3,4,7-trihydroxy-6-methyl-5-oxo-2-phenylmethoxyheptanal has a molecular weight of 296.32 g/mol, XLogP of -0.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3,4,7-trihydroxy-6-methyl-5-oxo-2-phenylmethoxyheptanal is sourced from PubChem (CID 102041193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).