(2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one

C38H73BO7Si3 — CID 46933861

IUPAC(2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one
SMILESCC[Si](CC)(CC)O[C@H](C[C@H](/C=C\B1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C)[C@@](C)(/C=C/[C@H]1CC=CC(=O)O1)O[Si](CC)(CC)CC
InChIInChI=1S/C38H73BO7Si3/c1-17-48(18-2,19-3)43-33(38(14,46-49(20-4,21-5)22-6)28-26-31-24-23-25-34(40)41-31)30-32(42-47(15,16)35(7,8)9)27-29-39-44-36(10,11)37(12,13)45-39/h23,25-29,31-33H,17-22,24,30H2,1-16H3/b28-26+,29-27-/t31-,32+,33-,38-/m1/s1
InChIKeyWWTMQIWYHONFBZ-KLSVVGRYSA-N
MW737.07 g/mol
LogP10.55
Rot. Bonds19

About (2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one

(2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one (PubChem CID 46933861) has the molecular formula C38H73BO7Si3 and a molecular weight of 737.07 g/mol. Its IUPAC name is (2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one
PubChem CID46933861
Molecular FormulaC38H73BO7Si3
Molecular Weight737.07 g/mol
Exact Mass736.48
IUPAC Name(2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one
SMILESCC[Si](CC)(CC)O[C@H](C[C@H](/C=C\B1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C)[C@@](C)(/C=C/[C@H]1CC=CC(=O)O1)O[Si](CC)(CC)CC
InChIInChI=1S/C38H73BO7Si3/c1-17-48(18-2,19-3)43-33(38(14,46-49(20-4,21-5)22-6)28-26-31-24-23-25-34(40)41-31)30-32(42-47(15,16)35(7,8)9)27-29-39-44-36(10,11)37(12,13)45-39/h23,25-29,31-33H,17-22,24,30H2,1-16H3/b28-26+,29-27-/t31-,32+,33-,38-/m1/s1
InChIKeyWWTMQIWYHONFBZ-KLSVVGRYSA-N
XLogP10.55
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.07
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one (CID 46933861) is (2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one is CC[Si](CC)(CC)O[C@H](C[C@H](/C=C\B1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C)[C@@](C)(/C=C/[C@H]1CC=CC(=O)O1)O[Si](CC)(CC)CC.
What is the InChIKey of (2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one?
The InChIKey is WWTMQIWYHONFBZ-KLSVVGRYSA-N. The full InChI is InChI=1S/C38H73BO7Si3/c1-17-48(18-2,19-3)43-33(38(14,46-49(20-4,21-5)22-6)28-26-31-24-23-25-34(40)41-31)30-32(42-47(15,16)35(7,8)9)27-29-39-44-36(10,11)37(12,13)45-39/h23,25-29,31-33H,17-22,24,30H2,1-16H3/b28-26+,29-27-/t31-,32+,33-,38-/m1/s1.
What are the key properties of (2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one?
(2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one has a molecular weight of 737.07 g/mol, XLogP of 10.55, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1E,3R,4R,6R,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-bis(triethylsilyloxy)octa-1,7-dienyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 46933861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).