2-[5-[(1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxypentyl]isoindole-1,3-dione

C40H43NO8 — CID 67662095

IUPAC2-[5-[(1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxypentyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCO[C@H]1[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C40H43NO8/c42-33-34(43)36(47-25-28-15-5-1-6-16-28)38(49-27-30-19-9-3-10-20-30)37(48-26-29-17-7-2-8-18-29)35(33)46-24-14-4-13-23-41-39(44)31-21-11-12-22-32(31)40(41)45/h1-3,5-12,15-22,33-38,42-43H,4,13-14,23-27H2/t33-,34+,35-,36-,37+,38+/m0/s1
InChIKeyUHKLZAUVUQAAAK-TVSIWPERSA-N
MW665.78 g/mol
LogP5.33
Rot. Bonds16

About 2-[5-[(1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxypentyl]isoindole-1,3-dione

2-[5-[(1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxypentyl]isoindole-1,3-dione (PubChem CID 67662095) has the molecular formula C40H43NO8 and a molecular weight of 665.78 g/mol. Its IUPAC name is 2-[5-[(1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxypentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[(1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxypentyl]isoindole-1,3-dione
PubChem CID67662095
Molecular FormulaC40H43NO8
Molecular Weight665.78 g/mol
Exact Mass665.30
IUPAC Name2-[5-[(1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxypentyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCO[C@H]1[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C40H43NO8/c42-33-34(43)36(47-25-28-15-5-1-6-16-28)38(49-27-30-19-9-3-10-20-30)37(48-26-29-17-7-2-8-18-29)35(33)46-24-14-4-13-23-41-39(44)31-21-11-12-22-32(31)40(41)45/h1-3,5-12,15-22,33-38,42-43H,4,13-14,23-27H2/t33-,34+,35-,36-,37+,38+/m0/s1
InChIKeyUHKLZAUVUQAAAK-TVSIWPERSA-N
XLogP5.33
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.78
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-[(1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxypentyl]isoindole-1,3-dione with MolForge

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Related Compounds

(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
N-[6-[2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyhexyl]acetamide
CID 18970877
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate
CID 171081497
CID 88976080
CID 88976080

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxypentyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-[(1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxypentyl]isoindole-1,3-dione (CID 67662095) is 2-[5-[(1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxypentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-[(1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxypentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-[(1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxypentyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCO[C@H]1[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 2-[5-[(1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxypentyl]isoindole-1,3-dione?
The InChIKey is UHKLZAUVUQAAAK-TVSIWPERSA-N. The full InChI is InChI=1S/C40H43NO8/c42-33-34(43)36(47-25-28-15-5-1-6-16-28)38(49-27-30-19-9-3-10-20-30)37(48-26-29-17-7-2-8-18-29)35(33)46-24-14-4-13-23-41-39(44)31-21-11-12-22-32(31)40(41)45/h1-3,5-12,15-22,33-38,42-43H,4,13-14,23-27H2/t33-,34+,35-,36-,37+,38+/m0/s1.
What are the key properties of 2-[5-[(1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxypentyl]isoindole-1,3-dione?
2-[5-[(1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxypentyl]isoindole-1,3-dione has a molecular weight of 665.78 g/mol, XLogP of 5.33, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxypentyl]isoindole-1,3-dione is sourced from PubChem (CID 67662095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).