(3S,4R,5R)-6,6-dimethoxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one

C36H40O7 — CID 10531373

IUPAC(3S,4R,5R)-6,6-dimethoxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one
SMILESCOC(OC)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(=O)COCc1ccccc1
InChIInChI=1S/C36H40O7/c1-38-36(39-2)35(43-26-31-21-13-6-14-22-31)34(42-25-30-19-11-5-12-20-30)33(41-24-29-17-9-4-10-18-29)32(37)27-40-23-28-15-7-3-8-16-28/h3-22,33-36H,23-27H2,1-2H3/t33-,34+,35-/m1/s1
InChIKeyKXVFHGWVGDOHCO-GVBYMILNSA-N
MW584.71 g/mol
LogP6.15
Rot. Bonds19

About (3S,4R,5R)-6,6-dimethoxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one

(3S,4R,5R)-6,6-dimethoxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one (PubChem CID 10531373) has the molecular formula C36H40O7 and a molecular weight of 584.71 g/mol. Its IUPAC name is (3S,4R,5R)-6,6-dimethoxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-6,6-dimethoxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one
PubChem CID10531373
Molecular FormulaC36H40O7
Molecular Weight584.71 g/mol
Exact Mass584.28
IUPAC Name(3S,4R,5R)-6,6-dimethoxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one
SMILESCOC(OC)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(=O)COCc1ccccc1
InChIInChI=1S/C36H40O7/c1-38-36(39-2)35(43-26-31-21-13-6-14-22-31)34(42-25-30-19-11-5-12-20-30)33(41-24-29-17-9-4-10-18-29)32(37)27-40-23-28-15-7-3-8-16-28/h3-22,33-36H,23-27H2,1-2H3/t33-,34+,35-/m1/s1
InChIKeyKXVFHGWVGDOHCO-GVBYMILNSA-N
XLogP6.15
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S,4R,5S)-5-[(2S)-oxiran-2-yl]-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-one
CID 102478567
(3S,4R,5S,6R)-6-(benzylamino)-1,3,4,5-tetrakis(phenylmethoxy)non-8-en-2-one
CID 11250911
N-[(3R,4S,5R)-6,6-dimethoxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-yl]hydroxylamine
CID 102364077
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
ethyl (Z,4R,5S)-6-oxo-4,5,7-tris(phenylmethoxy)hept-2-enoate
CID 11488687
(2R,3S,4S)-2,3,4,6-tetrakis(phenylmethoxy)-1-(4-tritylpiperazin-1-yl)hexane-1,5-dione
CID 162716380
benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate
CID 11045191
3,5-dimethyl-1-phenylmethoxyhexane-2,4-dione
CID 11448025
sodium;hydride;2-phenylmethoxyacetic acid
CID 174345523
(2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride
CID 90726684
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
methyl (2S)-3-methyl-2-phenylmethoxybutanoate
CID 11096185

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-6,6-dimethoxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one?
The IUPAC name of (3S,4R,5R)-6,6-dimethoxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one (CID 10531373) is (3S,4R,5R)-6,6-dimethoxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one.
What is the SMILES notation for (3S,4R,5R)-6,6-dimethoxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one?
The canonical SMILES for (3S,4R,5R)-6,6-dimethoxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one is COC(OC)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(=O)COCc1ccccc1.
What is the InChIKey of (3S,4R,5R)-6,6-dimethoxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one?
The InChIKey is KXVFHGWVGDOHCO-GVBYMILNSA-N. The full InChI is InChI=1S/C36H40O7/c1-38-36(39-2)35(43-26-31-21-13-6-14-22-31)34(42-25-30-19-11-5-12-20-30)33(41-24-29-17-9-4-10-18-29)32(37)27-40-23-28-15-7-3-8-16-28/h3-22,33-36H,23-27H2,1-2H3/t33-,34+,35-/m1/s1.
What are the key properties of (3S,4R,5R)-6,6-dimethoxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one?
(3S,4R,5R)-6,6-dimethoxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one has a molecular weight of 584.71 g/mol, XLogP of 6.15, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-6,6-dimethoxy-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one is sourced from PubChem (CID 10531373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).