(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-7-(4-methylphenyl)sulfinylnonane-3,6-dione

C49H72O8SSi2 — CID 135073931

IUPAC(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-7-(4-methylphenyl)sulfinylnonane-3,6-dione
SMILESCc1ccc(S(=O)C(CC[C@H]2COC(C)(C)O2)C(=O)CCC(=O)[C@@H](C)C[C@@H]2O[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C49H72O8SSi2/c1-35-23-26-39(27-24-35)58(52)46(30-25-37-33-53-49(9,10)56-37)43(51)29-28-42(50)36(2)31-44-45(57-59(11,12)47(3,4)5)32-38(55-44)34-54-60(48(6,7)8,40-19-15-13-16-20-40)41-21-17-14-18-22-41/h13-24,26-27,36-38,44-46H,25,28-34H2,1-12H3/t36-,37-,38+,44-,45-,46?,58?/m0/s1
InChIKeyDZZYBNJABQLCHK-YSDOZCCISA-N
MW877.35 g/mol
LogP9.47
Rot. Bonds19

About (2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-7-(4-methylphenyl)sulfinylnonane-3,6-dione

(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-7-(4-methylphenyl)sulfinylnonane-3,6-dione (PubChem CID 135073931) has the molecular formula C49H72O8SSi2 and a molecular weight of 877.35 g/mol. Its IUPAC name is (2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-7-(4-methylphenyl)sulfinylnonane-3,6-dione.

Molecular Properties

Compound Name(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-7-(4-methylphenyl)sulfinylnonane-3,6-dione
PubChem CID135073931
Molecular FormulaC49H72O8SSi2
Molecular Weight877.35 g/mol
Exact Mass876.45
IUPAC Name(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-7-(4-methylphenyl)sulfinylnonane-3,6-dione
SMILESCc1ccc(S(=O)C(CC[C@H]2COC(C)(C)O2)C(=O)CCC(=O)[C@@H](C)C[C@@H]2O[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C49H72O8SSi2/c1-35-23-26-39(27-24-35)58(52)46(30-25-37-33-53-49(9,10)56-37)43(51)29-28-42(50)36(2)31-44-45(57-59(11,12)47(3,4)5)32-38(55-44)34-54-60(48(6,7)8,40-19-15-13-16-20-40)41-21-17-14-18-22-41/h13-24,26-27,36-38,44-46H,25,28-34H2,1-12H3/t36-,37-,38+,44-,45-,46?,58?/m0/s1
InChIKeyDZZYBNJABQLCHK-YSDOZCCISA-N
XLogP9.47
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.35
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-7-(4-methylphenyl)sulfinylnonane-3,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[(2R)-1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one
CID 11216757
tert-butyl (E)-5-[(2S,6S)-6-[(4S)-2-(benzenesulfonyl)-5-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-4-methyl-3-oxopentyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate
CID 134940222
(5S)-6-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]-5-methylhexane-1,4-dione
CID 135073932
3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one
CID 11158804
(4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-one
CID 11343533
(2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-5-tri(propan-2-yl)silyloxypent-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-one
CID 102089647

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-7-(4-methylphenyl)sulfinylnonane-3,6-dione?
The IUPAC name of (2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-7-(4-methylphenyl)sulfinylnonane-3,6-dione (CID 135073931) is (2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-7-(4-methylphenyl)sulfinylnonane-3,6-dione.
What is the SMILES notation for (2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-7-(4-methylphenyl)sulfinylnonane-3,6-dione?
The canonical SMILES for (2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-7-(4-methylphenyl)sulfinylnonane-3,6-dione is Cc1ccc(S(=O)C(CC[C@H]2COC(C)(C)O2)C(=O)CCC(=O)[C@@H](C)C[C@@H]2O[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]2O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-7-(4-methylphenyl)sulfinylnonane-3,6-dione?
The InChIKey is DZZYBNJABQLCHK-YSDOZCCISA-N. The full InChI is InChI=1S/C49H72O8SSi2/c1-35-23-26-39(27-24-35)58(52)46(30-25-37-33-53-49(9,10)56-37)43(51)29-28-42(50)36(2)31-44-45(57-59(11,12)47(3,4)5)32-38(55-44)34-54-60(48(6,7)8,40-19-15-13-16-20-40)41-21-17-14-18-22-41/h13-24,26-27,36-38,44-46H,25,28-34H2,1-12H3/t36-,37-,38+,44-,45-,46?,58?/m0/s1.
What are the key properties of (2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-7-(4-methylphenyl)sulfinylnonane-3,6-dione?
(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-7-(4-methylphenyl)sulfinylnonane-3,6-dione has a molecular weight of 877.35 g/mol, XLogP of 9.47, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-7-(4-methylphenyl)sulfinylnonane-3,6-dione is sourced from PubChem (CID 135073931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).