2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione

C41H35N5O6S — CID 6686430

About 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione

2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 6686430) has the molecular formula C41H35N5O6S and a molecular weight of 725.83 g/mol. Its IUPAC name is 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 6686430
• Molecular Formula: C41H35N5O6S
• Molecular Weight: 725.83 g/mol
• Exact Mass: 725.23
• IUPAC Name: 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• SMILES: C[C@H]1[C@@H](CSc2nnnn2-c2ccc(O)cc2)O[C@@H](c2ccc(-c3ccccc3CN3C(=O)c4ccccc4C3=O)cc2)O[C@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C41H35N5O6S/c1-25-36(24-53-41-42-43-44-46(41)31-18-20-32(48)21-19-31)51-40(52-37(25)28-12-10-26(23-47)11-13-28)29-16-14-27(15-17-29)33-7-3-2-6-30(33)22-45-38(49)34-8-4-5-9-35(34)39(45)50/h2-21,25,36-37,40,47-48H,22-24H2,1H3/t25-,36+,37+,40+/m0/s1
• InChIKey: FOQXCFRCQOWMJG-KUUHTWJASA-N
• XLogP: 6.91
• TPSA: 139.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.83
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (CID 6686430) is 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione is C[C@H]1[C@@H](CSc2nnnn2-c2ccc(O)cc2)O[C@@H](c2ccc(-c3ccccc3CN3C(=O)c4ccccc4C3=O)cc2)O[C@H]1c1ccc(CO)cc1.

What is the InChIKey of 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The InChIKey is FOQXCFRCQOWMJG-KUUHTWJASA-N. The full InChI is InChI=1S/C41H35N5O6S/c1-25-36(24-53-41-42-43-44-46(41)31-18-20-32(48)21-19-31)51-40(52-37(25)28-12-10-26(23-47)11-13-28)29-16-14-27(15-17-29)33-7-3-2-6-30(33)22-45-38(49)34-8-4-5-9-35(34)39(45)50/h2-21,25,36-37,40,47-48H,22-24H2,1H3/t25-,36+,37+,40+/m0/s1.

What are the key properties of 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 725.83 g/mol, XLogP of 6.91, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 6686430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).