(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

C36H72O7Si3 — CID 24786430

IUPAC(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
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CC[C@@](O)(C=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/C36H72O7Si3/c1-15-44(16-2,17-3)42-31-23-34(14,43-45(18-4,19-5)20-6)30-21-22-35(38,25-37)32(40-30)33-36(31,41-33)29(13)24-39-46(26(7)8,27(9)10)28(11)12/h25-33,38H,15-24H2,1-14H3/t29-,30-,31+,32-,33+,34-,35-,36-/m1/s1
InChIKeyILLOMQKGWMNOMG-SOOMAIKZSA-N
MW701.22 g/mol
LogP9.00
Rot. Bonds18

About (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

(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 (PubChem CID 24786430) has the molecular formula C36H72O7Si3 and a molecular weight of 701.22 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24786430
Molecular FormulaC36H72O7Si3
Molecular Weight701.22 g/mol
Exact Mass700.46
IUPAC Name(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
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CC[C@@](O)(C=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/C36H72O7Si3/c1-15-44(16-2,17-3)42-31-23-34(14,43-45(18-4,19-5)20-6)30-21-22-35(38,25-37)32(40-30)33-36(31,41-33)29(13)24-39-46(26(7)8,27(9)10)28(11)12/h25-33,38H,15-24H2,1-14H3/t29-,30-,31+,32-,33+,34-,35-,36-/m1/s1
InChIKeyILLOMQKGWMNOMG-SOOMAIKZSA-N
XLogP9.00
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.22
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

methyl (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate
CID 24786308
(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
potassium (1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylate
CID 24788089
(1R,2R,4S,5S,6S,7R,8S)-5,6,8-trihydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undecane-8-carboxylic acid
CID 24788090
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CC[C@@](O)(C=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,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?
The InChIKey is ILLOMQKGWMNOMG-SOOMAIKZSA-N. The full InChI is InChI=1S/C36H72O7Si3/c1-15-44(16-2,17-3)42-31-23-34(14,43-45(18-4,19-5)20-6)30-21-22-35(38,25-37)32(40-30)33-36(31,41-33)29(13)24-39-46(26(7)8,27(9)10)28(11)12/h25-33,38H,15-24H2,1-14H3/t29-,30-,31+,32-,33+,34-,35-,36-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 701.22 g/mol, XLogP of 9.00, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24786430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).