(1R,3S,5R)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one

C46H70O8Si2 — CID 139249800

IUPAC(1R,3S,5R)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one
SMILESCCC1(CC)OC[C@@H]([C@H]2CC(O[Si](C)(C)C(C)(C)C)=C[C@@H](C[C@]34O[C@@H](CCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)C[C@H](CC(=O)C3(C)C)O4)O2)O1
InChIInChI=1S/C46H70O8Si2/c1-13-45(14-2)48-32-40(53-45)39-29-35(54-55(11,12)42(3,4)5)28-36(50-39)31-46-44(9,10)41(47)30-34(52-46)27-33(51-46)25-26-49-56(43(6,7)8,37-21-17-15-18-22-37)38-23-19-16-20-24-38/h15-24,28,33-34,36,39-40H,13-14,25-27,29-32H2,1-12H3/t33-,34+,36-,39+,40-,46+/m0/s1
InChIKeyHBCQKZQCIFDCHS-MYVUWCTOSA-N
MW807.23 g/mol
LogP9.21
Rot. Bonds13

About (1R,3S,5R)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one

(1R,3S,5R)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one (PubChem CID 139249800) has the molecular formula C46H70O8Si2 and a molecular weight of 807.23 g/mol. Its IUPAC name is (1R,3S,5R)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name(1R,3S,5R)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one
PubChem CID139249800
Molecular FormulaC46H70O8Si2
Molecular Weight807.23 g/mol
Exact Mass806.46
IUPAC Name(1R,3S,5R)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one
SMILESCCC1(CC)OC[C@@H]([C@H]2CC(O[Si](C)(C)C(C)(C)C)=C[C@@H](C[C@]34O[C@@H](CCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)C[C@H](CC(=O)C3(C)C)O4)O2)O1
InChIInChI=1S/C46H70O8Si2/c1-13-45(14-2)48-32-40(53-45)39-29-35(54-55(11,12)42(3,4)5)28-36(50-39)31-46-44(9,10)41(47)30-34(52-46)27-33(51-46)25-26-49-56(43(6,7)8,37-21-17-15-18-22-37)38-23-19-16-20-24-38/h15-24,28,33-34,36,39-40H,13-14,25-27,29-32H2,1-12H3/t33-,34+,36-,39+,40-,46+/m0/s1
InChIKeyHBCQKZQCIFDCHS-MYVUWCTOSA-N
XLogP9.21
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.23
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one?
The IUPAC name of (1R,3S,5R)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one (CID 139249800) is (1R,3S,5R)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for (1R,3S,5R)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for (1R,3S,5R)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one is CCC1(CC)OC[C@@H]([C@H]2CC(O[Si](C)(C)C(C)(C)C)=C[C@@H](C[C@]34O[C@@H](CCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)C[C@H](CC(=O)C3(C)C)O4)O2)O1.
What is the InChIKey of (1R,3S,5R)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one?
The InChIKey is HBCQKZQCIFDCHS-MYVUWCTOSA-N. The full InChI is InChI=1S/C46H70O8Si2/c1-13-45(14-2)48-32-40(53-45)39-29-35(54-55(11,12)42(3,4)5)28-36(50-39)31-46-44(9,10)41(47)30-34(52-46)27-33(51-46)25-26-49-56(43(6,7)8,37-21-17-15-18-22-37)38-23-19-16-20-24-38/h15-24,28,33-34,36,39-40H,13-14,25-27,29-32H2,1-12H3/t33-,34+,36-,39+,40-,46+/m0/s1.
What are the key properties of (1R,3S,5R)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one?
(1R,3S,5R)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one has a molecular weight of 807.23 g/mol, XLogP of 9.21, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-1-[[(2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]methyl]-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 139249800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).