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

C26H31NO11 — CID 101220483

IUPAC[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C[C@@H]2COC(C)(C)O2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H31NO11/c1-13(28)33-12-20-22(35-14(2)29)23(36-15(3)30)21(19(37-20)10-16-11-34-26(4,5)38-16)27-24(31)17-8-6-7-9-18(17)25(27)32/h6-9,16,19-23H,10-12H2,1-5H3/t16-,19+,20-,21+,22-,23-/m1/s1
InChIKeyRTGAYXOZIQTCEA-ZCOQIOCDSA-N
MW533.53 g/mol
LogP1.39
Rot. Bonds7

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

[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (PubChem CID 101220483) has the molecular formula C26H31NO11 and a molecular weight of 533.53 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
PubChem CID101220483
Molecular FormulaC26H31NO11
Molecular Weight533.53 g/mol
Exact Mass533.19
IUPAC Name[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C[C@@H]2COC(C)(C)O2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H31NO11/c1-13(28)33-12-20-22(35-14(2)29)23(36-15(3)30)21(19(37-20)10-16-11-34-26(4,5)38-16)27-24(31)17-8-6-7-9-18(17)25(27)32/h6-9,16,19-23H,10-12H2,1-5H3/t16-,19+,20-,21+,22-,23-/m1/s1
InChIKeyRTGAYXOZIQTCEA-ZCOQIOCDSA-N
XLogP1.39
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.53
LogP ≤ 51.39
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,5S,6S)-3,4-diacetyloxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (CID 101220483) is [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](C[C@@H]2COC(C)(C)O2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
The InChIKey is RTGAYXOZIQTCEA-ZCOQIOCDSA-N. The full InChI is InChI=1S/C26H31NO11/c1-13(28)33-12-20-22(35-14(2)29)23(36-15(3)30)21(19(37-20)10-16-11-34-26(4,5)38-16)27-24(31)17-8-6-7-9-18(17)25(27)32/h6-9,16,19-23H,10-12H2,1-5H3/t16-,19+,20-,21+,22-,23-/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate has a molecular weight of 533.53 g/mol, XLogP of 1.39, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 101220483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).