[(2R,4S)-4,5-dihydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]pentyl] 2,2-dimethylpropanoate

C21H32O9 — CID 11350848

IUPAC[(2R,4S)-4,5-dihydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]pentyl] 2,2-dimethylpropanoate
SMILESCOCO[C@H](c1cc2c(cc1OC)OCO2)[C@@H](COC(=O)C(C)(C)C)C[C@H](O)CO
InChIInChI=1S/C21H32O9/c1-21(2,3)20(24)27-10-13(6-14(23)9-22)19(30-11-25-4)15-7-17-18(29-12-28-17)8-16(15)26-5/h7-8,13-14,19,22-23H,6,9-12H2,1-5H3/t13-,14+,19+/m1/s1
InChIKeyPIUPVNUBYATAEH-TYILLQQXSA-N
MW428.48 g/mol
LogP2.03
Rot. Bonds11

About [(2R,4S)-4,5-dihydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]pentyl] 2,2-dimethylpropanoate

[(2R,4S)-4,5-dihydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]pentyl] 2,2-dimethylpropanoate (PubChem CID 11350848) has the molecular formula C21H32O9 and a molecular weight of 428.48 g/mol. Its IUPAC name is [(2R,4S)-4,5-dihydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]pentyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,4S)-4,5-dihydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]pentyl] 2,2-dimethylpropanoate
PubChem CID11350848
Molecular FormulaC21H32O9
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC Name[(2R,4S)-4,5-dihydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]pentyl] 2,2-dimethylpropanoate
SMILESCOCO[C@H](c1cc2c(cc1OC)OCO2)[C@@H](COC(=O)C(C)(C)C)C[C@H](O)CO
InChIInChI=1S/C21H32O9/c1-21(2,3)20(24)27-10-13(6-14(23)9-22)19(30-11-25-4)15-7-17-18(29-12-28-17)8-16(15)26-5/h7-8,13-14,19,22-23H,6,9-12H2,1-5H3/t13-,14+,19+/m1/s1
InChIKeyPIUPVNUBYATAEH-TYILLQQXSA-N
XLogP2.03
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4S)-4-hydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]-5-trityloxypentyl] 2,2-dimethylpropanoate
CID 101074714
(4R)-4-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]oxolan-2-one
CID 101074715
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate
CID 135086265
ethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate
CID 117388370
2-(6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 117321978
3-(6-methoxy-1,3-benzodioxol-5-yl)butanal
CID 117317709
methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate
CID 171251881
3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117383587
(2R)-4,4-dimethyl-1-[(6-propan-2-yl-1,3-benzodioxol-5-yl)oxy]pentan-2-ol
CID 162744154
(2,5-dimethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 10933987
6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
CID 167151936
1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol
CID 63930861

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4,5-dihydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]pentyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,4S)-4,5-dihydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]pentyl] 2,2-dimethylpropanoate (CID 11350848) is [(2R,4S)-4,5-dihydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]pentyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,4S)-4,5-dihydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]pentyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,4S)-4,5-dihydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]pentyl] 2,2-dimethylpropanoate is COCO[C@H](c1cc2c(cc1OC)OCO2)[C@@H](COC(=O)C(C)(C)C)C[C@H](O)CO.
What is the InChIKey of [(2R,4S)-4,5-dihydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]pentyl] 2,2-dimethylpropanoate?
The InChIKey is PIUPVNUBYATAEH-TYILLQQXSA-N. The full InChI is InChI=1S/C21H32O9/c1-21(2,3)20(24)27-10-13(6-14(23)9-22)19(30-11-25-4)15-7-17-18(29-12-28-17)8-16(15)26-5/h7-8,13-14,19,22-23H,6,9-12H2,1-5H3/t13-,14+,19+/m1/s1.
What are the key properties of [(2R,4S)-4,5-dihydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]pentyl] 2,2-dimethylpropanoate?
[(2R,4S)-4,5-dihydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]pentyl] 2,2-dimethylpropanoate has a molecular weight of 428.48 g/mol, XLogP of 2.03, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4,5-dihydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]pentyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11350848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).