2-[(3R,4R,5S,6R)-2,5-dihydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione

C28H27NO7 — CID 15127032

IUPAC2-[(3R,4R,5S,6R)-2,5-dihydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@H]1C(O)O[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H27NO7/c30-24-22(17-34-15-18-9-3-1-4-10-18)36-28(33)23(25(24)35-16-19-11-5-2-6-12-19)29-26(31)20-13-7-8-14-21(20)27(29)32/h1-14,22-25,28,30,33H,15-17H2/t22-,23-,24-,25-,28?/m1/s1
InChIKeyHQFUJXVCDCYIOI-RCIJNJJLSA-N
MW489.52 g/mol
LogP2.53
Rot. Bonds8

About 2-[(3R,4R,5S,6R)-2,5-dihydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione

2-[(3R,4R,5S,6R)-2,5-dihydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (PubChem CID 15127032) has the molecular formula C28H27NO7 and a molecular weight of 489.52 g/mol. Its IUPAC name is 2-[(3R,4R,5S,6R)-2,5-dihydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3R,4R,5S,6R)-2,5-dihydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
PubChem CID15127032
Molecular FormulaC28H27NO7
Molecular Weight489.52 g/mol
Exact Mass489.18
IUPAC Name2-[(3R,4R,5S,6R)-2,5-dihydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@H]1C(O)O[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H27NO7/c30-24-22(17-34-15-18-9-3-1-4-10-18)36-28(33)23(25(24)35-16-19-11-5-2-6-12-19)29-26(31)20-13-7-8-14-21(20)27(29)32/h1-14,22-25,28,30,33H,15-17H2/t22-,23-,24-,25-,28?/m1/s1
InChIKeyHQFUJXVCDCYIOI-RCIJNJJLSA-N
XLogP2.53
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R,5S,6R)-2,5-dihydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3R,4R,5S,6R)-2,5-dihydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (CID 15127032) is 2-[(3R,4R,5S,6R)-2,5-dihydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3R,4R,5S,6R)-2,5-dihydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3R,4R,5S,6R)-2,5-dihydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1[C@H]1C(O)O[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1.
What is the InChIKey of 2-[(3R,4R,5S,6R)-2,5-dihydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
The InChIKey is HQFUJXVCDCYIOI-RCIJNJJLSA-N. The full InChI is InChI=1S/C28H27NO7/c30-24-22(17-34-15-18-9-3-1-4-10-18)36-28(33)23(25(24)35-16-19-11-5-2-6-12-19)29-26(31)20-13-7-8-14-21(20)27(29)32/h1-14,22-25,28,30,33H,15-17H2/t22-,23-,24-,25-,28?/m1/s1.
What are the key properties of 2-[(3R,4R,5S,6R)-2,5-dihydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
2-[(3R,4R,5S,6R)-2,5-dihydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione has a molecular weight of 489.52 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R,5S,6R)-2,5-dihydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 15127032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).