[6-[(R)-[(3R)-2,4-dioxooxolan-3-yl]-(4-methoxyphenyl)methyl]-1,3-benzodioxol-5-yl] acetate

C21H18O8 — CID 7569479

IUPAC[6-[(R)-[(3R)-2,4-dioxooxolan-3-yl]-(4-methoxyphenyl)methyl]-1,3-benzodioxol-5-yl] acetate
SMILESCOc1ccc([C@H](c2cc3c(cc2OC(C)=O)OCO3)[C@@H]2C(=O)COC2=O)cc1
InChIInChI=1S/C21H18O8/c1-11(22)29-16-8-18-17(27-10-28-18)7-14(16)19(20-15(23)9-26-21(20)24)12-3-5-13(25-2)6-4-12/h3-8,19-20H,9-10H2,1-2H3/t19-,20+/m1/s1
InChIKeySIBMPGNTKPNQPE-UXHICEINSA-N
MW398.37 g/mol
LogP2.22
Rot. Bonds5

About [6-[(R)-[(3R)-2,4-dioxooxolan-3-yl]-(4-methoxyphenyl)methyl]-1,3-benzodioxol-5-yl] acetate

[6-[(R)-[(3R)-2,4-dioxooxolan-3-yl]-(4-methoxyphenyl)methyl]-1,3-benzodioxol-5-yl] acetate (PubChem CID 7569479) has the molecular formula C21H18O8 and a molecular weight of 398.37 g/mol. Its IUPAC name is [6-[(R)-[(3R)-2,4-dioxooxolan-3-yl]-(4-methoxyphenyl)methyl]-1,3-benzodioxol-5-yl] acetate.

Molecular Properties

Compound Name[6-[(R)-[(3R)-2,4-dioxooxolan-3-yl]-(4-methoxyphenyl)methyl]-1,3-benzodioxol-5-yl] acetate
PubChem CID7569479
Molecular FormulaC21H18O8
Molecular Weight398.37 g/mol
Exact Mass398.10
IUPAC Name[6-[(R)-[(3R)-2,4-dioxooxolan-3-yl]-(4-methoxyphenyl)methyl]-1,3-benzodioxol-5-yl] acetate
SMILESCOc1ccc([C@H](c2cc3c(cc2OC(C)=O)OCO3)[C@@H]2C(=O)COC2=O)cc1
InChIInChI=1S/C21H18O8/c1-11(22)29-16-8-18-17(27-10-28-18)7-14(16)19(20-15(23)9-26-21(20)24)12-3-5-13(25-2)6-4-12/h3-8,19-20H,9-10H2,1-2H3/t19-,20+/m1/s1
InChIKeySIBMPGNTKPNQPE-UXHICEINSA-N
XLogP2.22
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[(R)-[(3R)-2,4-dioxooxolan-3-yl]-(4-methoxyphenyl)methyl]-1,3-benzodioxol-5-yl] acetate?
The IUPAC name of [6-[(R)-[(3R)-2,4-dioxooxolan-3-yl]-(4-methoxyphenyl)methyl]-1,3-benzodioxol-5-yl] acetate (CID 7569479) is [6-[(R)-[(3R)-2,4-dioxooxolan-3-yl]-(4-methoxyphenyl)methyl]-1,3-benzodioxol-5-yl] acetate.
What is the SMILES notation for [6-[(R)-[(3R)-2,4-dioxooxolan-3-yl]-(4-methoxyphenyl)methyl]-1,3-benzodioxol-5-yl] acetate?
The canonical SMILES for [6-[(R)-[(3R)-2,4-dioxooxolan-3-yl]-(4-methoxyphenyl)methyl]-1,3-benzodioxol-5-yl] acetate is COc1ccc([C@H](c2cc3c(cc2OC(C)=O)OCO3)[C@@H]2C(=O)COC2=O)cc1.
What is the InChIKey of [6-[(R)-[(3R)-2,4-dioxooxolan-3-yl]-(4-methoxyphenyl)methyl]-1,3-benzodioxol-5-yl] acetate?
The InChIKey is SIBMPGNTKPNQPE-UXHICEINSA-N. The full InChI is InChI=1S/C21H18O8/c1-11(22)29-16-8-18-17(27-10-28-18)7-14(16)19(20-15(23)9-26-21(20)24)12-3-5-13(25-2)6-4-12/h3-8,19-20H,9-10H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of [6-[(R)-[(3R)-2,4-dioxooxolan-3-yl]-(4-methoxyphenyl)methyl]-1,3-benzodioxol-5-yl] acetate?
[6-[(R)-[(3R)-2,4-dioxooxolan-3-yl]-(4-methoxyphenyl)methyl]-1,3-benzodioxol-5-yl] acetate has a molecular weight of 398.37 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(R)-[(3R)-2,4-dioxooxolan-3-yl]-(4-methoxyphenyl)methyl]-1,3-benzodioxol-5-yl] acetate is sourced from PubChem (CID 7569479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).