[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate

C27H27NO11 — CID 11214857

IUPAC[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
SMILESCOc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C27H27NO11/c1-14(29)35-13-21-23(36-15(2)30)24(37-16(3)31)22(27(39-21)38-18-11-9-17(34-4)10-12-18)28-25(32)19-7-5-6-8-20(19)26(28)33/h5-12,21-24,27H,13H2,1-4H3/t21-,22-,23-,24-,27-/m1/s1
InChIKeyYKSPBIYKEHIGHE-XMPCBSOPSA-N
MW541.51 g/mol
LogP1.89
Rot. Bonds8

About [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate (PubChem CID 11214857) has the molecular formula C27H27NO11 and a molecular weight of 541.51 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
PubChem CID11214857
Molecular FormulaC27H27NO11
Molecular Weight541.51 g/mol
Exact Mass541.16
IUPAC Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
SMILESCOc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C27H27NO11/c1-14(29)35-13-21-23(36-15(2)30)24(37-16(3)31)22(27(39-21)38-18-11-9-17(34-4)10-12-18)28-25(32)19-7-5-6-8-20(19)26(28)33/h5-12,21-24,27H,13H2,1-4H3/t21-,22-,23-,24-,27-/m1/s1
InChIKeyYKSPBIYKEHIGHE-XMPCBSOPSA-N
XLogP1.89
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.51
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate (CID 11214857) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate is COc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate?
The InChIKey is YKSPBIYKEHIGHE-XMPCBSOPSA-N. The full InChI is InChI=1S/C27H27NO11/c1-14(29)35-13-21-23(36-15(2)30)24(37-16(3)31)22(27(39-21)38-18-11-9-17(34-4)10-12-18)28-25(32)19-7-5-6-8-20(19)26(28)33/h5-12,21-24,27H,13H2,1-4H3/t21-,22-,23-,24-,27-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate has a molecular weight of 541.51 g/mol, XLogP of 1.89, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11214857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).