(1R,2S,4S,5S,7R,8R)-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecan-11-one

C35H70O6Si3 — CID 24786311

IUPAC(1R,2S,4S,5S,7R,8R)-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecan-11-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CCC(=O)[C@H](O2)[C@@H]2O[C@]12[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C35H70O6Si3/c1-15-42(16-2,17-3)40-31-23-34(14,41-43(18-4,19-5)20-6)30-22-21-29(36)32(38-30)33-35(31,39-33)28(13)24-37-44(25(7)8,26(9)10)27(11)12/h25-28,30-33H,15-24H2,1-14H3/t28-,30-,31+,32+,33+,34-,35-/m1/s1
InChIKeyOULVSXORKSRPMY-CYJUZURMSA-N
MW671.20 g/mol
LogP9.64
Rot. Bonds17

About (1R,2S,4S,5S,7R,8R)-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecan-11-one

(1R,2S,4S,5S,7R,8R)-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecan-11-one (PubChem CID 24786311) has the molecular formula C35H70O6Si3 and a molecular weight of 671.20 g/mol. Its IUPAC name is (1R,2S,4S,5S,7R,8R)-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecan-11-one.

Molecular Properties

Compound Name(1R,2S,4S,5S,7R,8R)-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecan-11-one
PubChem CID24786311
Molecular FormulaC35H70O6Si3
Molecular Weight671.20 g/mol
Exact Mass670.45
IUPAC Name(1R,2S,4S,5S,7R,8R)-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecan-11-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CCC(=O)[C@H](O2)[C@@H]2O[C@]12[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C35H70O6Si3/c1-15-42(16-2,17-3)40-31-23-34(14,41-43(18-4,19-5)20-6)30-22-21-29(36)32(38-30)33-35(31,39-33)28(13)24-37-44(25(7)8,26(9)10)27(11)12/h25-28,30-33H,15-24H2,1-14H3/t28-,30-,31+,32+,33+,34-,35-/m1/s1
InChIKeyOULVSXORKSRPMY-CYJUZURMSA-N
XLogP9.64
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.20
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,5S,7R,8R)-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecan-11-one with MolForge

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Related Compounds

[(1R,3S,5S,7R,8R)-7-methyl-11-oxo-3-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-4,12-dioxatricyclo[6.3.1.03,5]dodecan-7-yl] acetate
CID 11733359
1-[3,4-Bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[3-[3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]propan-2-one
CID 21648469
1-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]propan-2-one
CID 54293760
1-[(2S,3S,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2R,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]propan-2-one
CID 11136011
(1R,2S,4S,5S,7R,8R,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-carbaldehyde
CID 24786430
(1R,2S,4S,5S,7R,8R,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-carboxylic acid
CID 24788134
(1S,2S,4S,5S,7R,8S,11S)-11-hydroxy-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecane-11-carboxylic acid
CID 101856976
[2S-[2a,3b(1R*,2R*)]]-4,8-Anhydro-1,3,7-trideoxy-5,6-bis-O-[(1,1-dimethylethyl)dimethylsilyl]-7-[[3-[2-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-1-methylpropyl]oxiranyl]methyl]-L-talo-2-octulose-d5
CID 176451310

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S,7R,8R)-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecan-11-one?
The IUPAC name of (1R,2S,4S,5S,7R,8R)-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecan-11-one (CID 24786311) is (1R,2S,4S,5S,7R,8R)-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecan-11-one.
What is the SMILES notation for (1R,2S,4S,5S,7R,8R)-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecan-11-one?
The canonical SMILES for (1R,2S,4S,5S,7R,8R)-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecan-11-one is CC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CCC(=O)[C@H](O2)[C@@H]2O[C@]12[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (1R,2S,4S,5S,7R,8R)-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecan-11-one?
The InChIKey is OULVSXORKSRPMY-CYJUZURMSA-N. The full InChI is InChI=1S/C35H70O6Si3/c1-15-42(16-2,17-3)40-31-23-34(14,41-43(18-4,19-5)20-6)30-22-21-29(36)32(38-30)33-35(31,39-33)28(13)24-37-44(25(7)8,26(9)10)27(11)12/h25-28,30-33H,15-24H2,1-14H3/t28-,30-,31+,32+,33+,34-,35-/m1/s1.
What are the key properties of (1R,2S,4S,5S,7R,8R)-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecan-11-one?
(1R,2S,4S,5S,7R,8R)-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecan-11-one has a molecular weight of 671.20 g/mol, XLogP of 9.64, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S,7R,8R)-7-methyl-5,7-bis(triethylsilyloxy)-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-3,12-dioxatricyclo[6.3.1.02,4]dodecan-11-one is sourced from PubChem (CID 24786311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).