[(2S)-2-[(2S,4S,5R,6R)-2-(3,4-dimethoxyphenyl)-5-methyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate

C25H38O9 — CID 11027273

IUPAC[(2S)-2-[(2S,4S,5R,6R)-2-(3,4-dimethoxyphenyl)-5-methyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate
SMILESCOCO[C@@H](COC(=O)C(C)(C)C)[C@H]1O[C@@H](c2ccc(OC)c(OC)c2)O[C@@H]([C@H](C)C=O)[C@H]1C
InChIInChI=1S/C25H38O9/c1-15(12-26)21-16(2)22(20(32-14-28-6)13-31-24(27)25(3,4)5)34-23(33-21)17-9-10-18(29-7)19(11-17)30-8/h9-12,15-16,20-23H,13-14H2,1-8H3/t15-,16-,20+,21+,22+,23+/m1/s1
InChIKeyGTLIJJOXCLCOIP-ZAOUWQRDSA-N
MW482.57 g/mol
LogP3.54
Rot. Bonds11

About [(2S)-2-[(2S,4S,5R,6R)-2-(3,4-dimethoxyphenyl)-5-methyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate

[(2S)-2-[(2S,4S,5R,6R)-2-(3,4-dimethoxyphenyl)-5-methyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate (PubChem CID 11027273) has the molecular formula C25H38O9 and a molecular weight of 482.57 g/mol. Its IUPAC name is [(2S)-2-[(2S,4S,5R,6R)-2-(3,4-dimethoxyphenyl)-5-methyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-2-[(2S,4S,5R,6R)-2-(3,4-dimethoxyphenyl)-5-methyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate
PubChem CID11027273
Molecular FormulaC25H38O9
Molecular Weight482.57 g/mol
Exact Mass482.25
IUPAC Name[(2S)-2-[(2S,4S,5R,6R)-2-(3,4-dimethoxyphenyl)-5-methyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate
SMILESCOCO[C@@H](COC(=O)C(C)(C)C)[C@H]1O[C@@H](c2ccc(OC)c(OC)c2)O[C@@H]([C@H](C)C=O)[C@H]1C
InChIInChI=1S/C25H38O9/c1-15(12-26)21-16(2)22(20(32-14-28-6)13-31-24(27)25(3,4)5)34-23(33-21)17-9-10-18(29-7)19(11-17)30-8/h9-12,15-16,20-23H,13-14H2,1-8H3/t15-,16-,20+,21+,22+,23+/m1/s1
InChIKeyGTLIJJOXCLCOIP-ZAOUWQRDSA-N
XLogP3.54
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S,4S,5R,6R)-2-(3,4-dimethoxyphenyl)-5-methyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-2-[(2S,4S,5R,6R)-2-(3,4-dimethoxyphenyl)-5-methyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate (CID 11027273) is [(2S)-2-[(2S,4S,5R,6R)-2-(3,4-dimethoxyphenyl)-5-methyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-2-[(2S,4S,5R,6R)-2-(3,4-dimethoxyphenyl)-5-methyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-2-[(2S,4S,5R,6R)-2-(3,4-dimethoxyphenyl)-5-methyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate is COCO[C@@H](COC(=O)C(C)(C)C)[C@H]1O[C@@H](c2ccc(OC)c(OC)c2)O[C@@H]([C@H](C)C=O)[C@H]1C.
What is the InChIKey of [(2S)-2-[(2S,4S,5R,6R)-2-(3,4-dimethoxyphenyl)-5-methyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate?
The InChIKey is GTLIJJOXCLCOIP-ZAOUWQRDSA-N. The full InChI is InChI=1S/C25H38O9/c1-15(12-26)21-16(2)22(20(32-14-28-6)13-31-24(27)25(3,4)5)34-23(33-21)17-9-10-18(29-7)19(11-17)30-8/h9-12,15-16,20-23H,13-14H2,1-8H3/t15-,16-,20+,21+,22+,23+/m1/s1.
What are the key properties of [(2S)-2-[(2S,4S,5R,6R)-2-(3,4-dimethoxyphenyl)-5-methyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate?
[(2S)-2-[(2S,4S,5R,6R)-2-(3,4-dimethoxyphenyl)-5-methyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate has a molecular weight of 482.57 g/mol, XLogP of 3.54, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S,4S,5R,6R)-2-(3,4-dimethoxyphenyl)-5-methyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11027273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).