(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5R)-5-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentanoic acid

C22H42O6Si — CID 25001639

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5R)-5-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentanoic acid
SMILESC[C@H](/C=C/[C@H]1OC(C)(C)O[C@@]1(C)CC[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)CO
InChIInChI=1S/C22H42O6Si/c1-16(15-23)10-11-18-22(7,28-21(5,6)26-18)13-12-17(14-19(24)25)27-29(8,9)20(2,3)4/h10-11,16-18,23H,12-15H2,1-9H3,(H,24,25)/b11-10+/t16-,17+,18-,22+/m1/s1
InChIKeyCMQSUCKPZHOUOC-QEIJUAOCSA-N
MW430.66 g/mol
LogP4.73
Rot. Bonds10

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5R)-5-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentanoic acid

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5R)-5-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentanoic acid (PubChem CID 25001639) has the molecular formula C22H42O6Si and a molecular weight of 430.66 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5R)-5-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5R)-5-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentanoic acid
PubChem CID25001639
Molecular FormulaC22H42O6Si
Molecular Weight430.66 g/mol
Exact Mass430.28
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5R)-5-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentanoic acid
SMILESC[C@H](/C=C/[C@H]1OC(C)(C)O[C@@]1(C)CC[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)CO
InChIInChI=1S/C22H42O6Si/c1-16(15-23)10-11-18-22(7,28-21(5,6)26-18)13-12-17(14-19(24)25)27-29(8,9)20(2,3)4/h10-11,16-18,23H,12-15H2,1-9H3,(H,24,25)/b11-10+/t16-,17+,18-,22+/m1/s1
InChIKeyCMQSUCKPZHOUOC-QEIJUAOCSA-N
XLogP4.73
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.66
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5R)-5-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentanoic acid 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

methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-(2-methoxyethoxymethoxy)oct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate
CID 5469505
(4S,5R)-5-(8-methyl-1,4-dioxaspiro[4.4]non-8-en-9-yl)-4-[(1S)-1-tri(propan-2-yl)silyloxybut-3-enyl]oxolan-2-one
CID 71739161
methyl (3E,3aR,6S,7R,7aR)-3a-hydroxy-3-(2-hydroxyethylidene)-6-methyl-7-(2-trimethylsilylethoxymethoxy)-7,7a-dihydro-6H-1-benzofuran-4-carboxylate
CID 134930678
(3R,4R,5S)-4-hydroxy-5-[(4Z,6E)-3-hydroxy-4-trimethylsilylocta-4,6-dienyl]-3,5-dimethyloxolan-2-one
CID 134973767
(3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,13-tetramethyl-10,13-bis(triethylsilyloxy)-1-oxacyclotetradec-11-en-2-one
CID 135027416
(1R,3S,4R,7R,8S,9E,14R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8,11-dihydroxy-14-methoxy-4,8,14-trimethyl-6,15-dioxabicyclo[9.3.1]pentadec-9-en-5-one
CID 135027787
methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-(2-methoxyethoxymethoxy)oct-1-enyl]-5-oxo-cyclopentyl]-7-hydroxy-heptanoate
CID 5897173
ethyl (3E,3aS,4R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-3-(2-hydroxyethylidene)-6-methyl-7,7a-dihydro-4H-1-benzofuran-4-carboxylate
CID 21574039
tert-butyl 2-[(1R,5S)-5-[(1R,2R,3R,7S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-(2-methoxyethoxymethoxy)-2-methylnonyl]cyclopent-2-en-1-yl]acetate
CID 71480065
(9E)-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4-hydroxy-7,8-dimethoxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one
CID 21023940
(2E)-5-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-9-hydroxy-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-ene-7,14-dione
CID 21023941
(2E)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-ene-7,14-dione
CID 21023942

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5R)-5-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentanoic acid?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5R)-5-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentanoic acid (CID 25001639) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5R)-5-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentanoic acid.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5R)-5-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentanoic acid?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5R)-5-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentanoic acid is C[C@H](/C=C/[C@H]1OC(C)(C)O[C@@]1(C)CC[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)CO.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5R)-5-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentanoic acid?
The InChIKey is CMQSUCKPZHOUOC-QEIJUAOCSA-N. The full InChI is InChI=1S/C22H42O6Si/c1-16(15-23)10-11-18-22(7,28-21(5,6)26-18)13-12-17(14-19(24)25)27-29(8,9)20(2,3)4/h10-11,16-18,23H,12-15H2,1-9H3,(H,24,25)/b11-10+/t16-,17+,18-,22+/m1/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5R)-5-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentanoic acid?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5R)-5-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentanoic acid has a molecular weight of 430.66 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5R)-5-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentanoic acid is sourced from PubChem (CID 25001639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).