(3R,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[(3-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one

C30H34INO4Si — CID 23786344

IUPAC(3R,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[(3-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](CCO)O[C@]3(C(=O)N(Cc4cccc(I)c4)c4ccccc43)[C@@H]2C)cc1
InChIInChI=1S/C30H34INO4Si/c1-20-28(37(3,4)24-14-12-23(35-2)13-15-24)27(16-17-33)36-30(20)25-10-5-6-11-26(25)32(29(30)34)19-21-8-7-9-22(31)18-21/h5-15,18,20,27-28,33H,16-17,19H2,1-4H3/t20-,27+,28-,30-/m1/s1
InChIKeyJSNATAYCFSHTKW-ZZXRFLOSSA-N
MW627.60 g/mol
LogP5.45
Rot. Bonds7

About (3R,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[(3-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one

(3R,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[(3-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23786344) has the molecular formula C30H34INO4Si and a molecular weight of 627.60 g/mol. Its IUPAC name is (3R,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[(3-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3R,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[(3-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
PubChem CID23786344
Molecular FormulaC30H34INO4Si
Molecular Weight627.60 g/mol
Exact Mass627.13
IUPAC Name(3R,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[(3-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](CCO)O[C@]3(C(=O)N(Cc4cccc(I)c4)c4ccccc43)[C@@H]2C)cc1
InChIInChI=1S/C30H34INO4Si/c1-20-28(37(3,4)24-14-12-23(35-2)13-15-24)27(16-17-33)36-30(20)25-10-5-6-11-26(25)32(29(30)34)19-21-8-7-9-22(31)18-21/h5-15,18,20,27-28,33H,16-17,19H2,1-4H3/t20-,27+,28-,30-/m1/s1
InChIKeyJSNATAYCFSHTKW-ZZXRFLOSSA-N
XLogP5.45
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.60
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1-[(3-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23872529
(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-5-iodo-1-[(4-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23815704
(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[(3-iodophenyl)methyl]-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23901448
(3R,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23900020
(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23788113
N-[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
CID 23900981
5-[4-[[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
CID 23806798
N-[(3S,3'S,4'R,5'S)-1-benzyl-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
CID 23901707
N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
CID 23758546
4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
CID 23873170
(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23901134
(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 44511206

Frequently Asked Questions

What is the IUPAC name of (3R,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[(3-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3R,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[(3-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (CID 23786344) is (3R,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[(3-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3R,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[(3-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3R,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[(3-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is COc1ccc([Si](C)(C)[C@H]2[C@H](CCO)O[C@]3(C(=O)N(Cc4cccc(I)c4)c4ccccc43)[C@@H]2C)cc1.
What is the InChIKey of (3R,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[(3-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?
The InChIKey is JSNATAYCFSHTKW-ZZXRFLOSSA-N. The full InChI is InChI=1S/C30H34INO4Si/c1-20-28(37(3,4)24-14-12-23(35-2)13-15-24)27(16-17-33)36-30(20)25-10-5-6-11-26(25)32(29(30)34)19-21-8-7-9-22(31)18-21/h5-15,18,20,27-28,33H,16-17,19H2,1-4H3/t20-,27+,28-,30-/m1/s1.
What are the key properties of (3R,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[(3-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?
(3R,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[(3-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 627.60 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[(3-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23786344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).