(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one

C27H32I2N4O4Si — CID 23787667

About (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23787667) has the molecular formula C27H32I2N4O4Si and a molecular weight of 758.47 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23787667
• Molecular Formula: C27H32I2N4O4Si
• Molecular Weight: 758.47 g/mol
• Exact Mass: 758.03
• IUPAC Name: (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)O)[C@H](CCn2cc(CCO)nn2)O[C@@]12C(=O)N(Cc1cccc(I)c1)c1ccc(I)cc12
• InChI: InChI=1S/C27H32I2N4O4Si/c1-17-25(38(2,3)36)24(9-11-32-16-21(10-12-34)30-31-32)37-27(17)22-14-20(29)7-8-23(22)33(26(27)35)15-18-5-4-6-19(28)13-18/h4-8,13-14,16-17,24-25,34,36H,9-12,15H2,1-3H3/t17-,24+,25-,27+/m1/s1
• InChIKey: JJAHINJIECQAOA-CFWFACLCSA-N
• XLogP: 4.46
• TPSA: 100.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.47
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (CID 23787667) is (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is C[C@@H]1[C@@H]([Si](C)(C)O)[C@H](CCn2cc(CCO)nn2)O[C@@]12C(=O)N(Cc1cccc(I)c1)c1ccc(I)cc12.

What is the InChIKey of (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The InChIKey is JJAHINJIECQAOA-CFWFACLCSA-N. The full InChI is InChI=1S/C27H32I2N4O4Si/c1-17-25(38(2,3)36)24(9-11-32-16-21(10-12-34)30-31-32)37-27(17)22-14-20(29)7-8-23(22)33(26(27)35)15-18-5-4-6-19(28)13-18/h4-8,13-14,16-17,24-25,34,36H,9-12,15H2,1-3H3/t17-,24+,25-,27+/m1/s1.

What are the key properties of (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 758.47 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23787667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).