(3R)-4-[(2S,4S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid

C45H74O8Si3 — CID 57327158

IUPAC(3R)-4-[(2S,4S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid
SMILESC=C(C[C@@H](CC1(OC)O[C@H](C[C@H](CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](OC(C)=O)C1(C)C)O[Si](CC)(CC)CC)C[Si](C)(C)C
InChIInChI=1S/C45H74O8Si3/c1-15-55(16-2,17-3)52-38(28-34(4)33-54(12,13)14)32-45(49-11)44(9,10)41(50-35(5)46)30-36(51-45)29-37(31-42(47)48)53-56(43(6,7)8,39-24-20-18-21-25-39)40-26-22-19-23-27-40/h18-27,36-38,41H,4,15-17,28-33H2,1-3,5-14H3,(H,47,48)/t36-,37-,38+,41+,45?/m1/s1
InChIKeyPPZOXTYTFWKGMP-SGJUVSNNSA-N
MW827.34 g/mol
LogP9.95
Rot. Bonds21

About (3R)-4-[(2S,4S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid

(3R)-4-[(2S,4S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid (PubChem CID 57327158) has the molecular formula C45H74O8Si3 and a molecular weight of 827.34 g/mol. Its IUPAC name is (3R)-4-[(2S,4S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid.

Molecular Properties

Compound Name(3R)-4-[(2S,4S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid
PubChem CID57327158
Molecular FormulaC45H74O8Si3
Molecular Weight827.34 g/mol
Exact Mass826.47
IUPAC Name(3R)-4-[(2S,4S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid
SMILESC=C(C[C@@H](CC1(OC)O[C@H](C[C@H](CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](OC(C)=O)C1(C)C)O[Si](CC)(CC)CC)C[Si](C)(C)C
InChIInChI=1S/C45H74O8Si3/c1-15-55(16-2,17-3)52-38(28-34(4)33-54(12,13)14)32-45(49-11)44(9,10)41(50-35(5)46)30-36(51-45)29-37(31-42(47)48)53-56(43(6,7)8,39-24-20-18-21-25-39)40-26-22-19-23-27-40/h18-27,36-38,41H,4,15-17,28-33H2,1-3,5-14H3,(H,47,48)/t36-,37-,38+,41+,45?/m1/s1
InChIKeyPPZOXTYTFWKGMP-SGJUVSNNSA-N
XLogP9.95
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.34
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2S,4S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid?
The IUPAC name of (3R)-4-[(2S,4S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid (CID 57327158) is (3R)-4-[(2S,4S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid.
What is the SMILES notation for (3R)-4-[(2S,4S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid?
The canonical SMILES for (3R)-4-[(2S,4S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid is C=C(C[C@@H](CC1(OC)O[C@H](C[C@H](CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](OC(C)=O)C1(C)C)O[Si](CC)(CC)CC)C[Si](C)(C)C.
What is the InChIKey of (3R)-4-[(2S,4S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid?
The InChIKey is PPZOXTYTFWKGMP-SGJUVSNNSA-N. The full InChI is InChI=1S/C45H74O8Si3/c1-15-55(16-2,17-3)52-38(28-34(4)33-54(12,13)14)32-45(49-11)44(9,10)41(50-35(5)46)30-36(51-45)29-37(31-42(47)48)53-56(43(6,7)8,39-24-20-18-21-25-39)40-26-22-19-23-27-40/h18-27,36-38,41H,4,15-17,28-33H2,1-3,5-14H3,(H,47,48)/t36-,37-,38+,41+,45?/m1/s1.
What are the key properties of (3R)-4-[(2S,4S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid?
(3R)-4-[(2S,4S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid has a molecular weight of 827.34 g/mol, XLogP of 9.95, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2S,4S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid is sourced from PubChem (CID 57327158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).