[(2S,3S)-3-[[(2R,3S,4aR,6S,7R,8aS)-3-trimethylsilyloxy-7-tri(propan-2-yl)silyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-2-methyloxiran-2-yl]methanol

C36H74O7Si3 — CID 11377514

IUPAC[(2S,3S)-3-[[(2R,3S,4aR,6S,7R,8aS)-3-trimethylsilyloxy-7-tri(propan-2-yl)silyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-2-methyloxiran-2-yl]methanol
SMILESCC(C)[Si](OCC[C@@H]1O[C@@H]2C[C@H](O[Si](C)(C)C)[C@@H](C[C@@H]3O[C@@]3(C)CO)O[C@H]2C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C36H74O7Si3/c1-23(2)45(24(3)4,25(5)6)38-18-17-29-33(43-46(26(7)8,27(9)10)28(11)12)19-31-30(39-29)20-34(42-44(14,15)16)32(40-31)21-35-36(13,22-37)41-35/h23-35,37H,17-22H2,1-16H3/t29-,30+,31-,32+,33+,34-,35-,36-/m0/s1
InChIKeyAZRRVSFDLNLLKV-PABNGCARSA-N
MW703.24 g/mol
LogP9.20
Rot. Bonds17

About [(2S,3S)-3-[[(2R,3S,4aR,6S,7R,8aS)-3-trimethylsilyloxy-7-tri(propan-2-yl)silyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-2-methyloxiran-2-yl]methanol

[(2S,3S)-3-[[(2R,3S,4aR,6S,7R,8aS)-3-trimethylsilyloxy-7-tri(propan-2-yl)silyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-2-methyloxiran-2-yl]methanol (PubChem CID 11377514) has the molecular formula C36H74O7Si3 and a molecular weight of 703.24 g/mol. Its IUPAC name is [(2S,3S)-3-[[(2R,3S,4aR,6S,7R,8aS)-3-trimethylsilyloxy-7-tri(propan-2-yl)silyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-2-methyloxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-[[(2R,3S,4aR,6S,7R,8aS)-3-trimethylsilyloxy-7-tri(propan-2-yl)silyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-2-methyloxiran-2-yl]methanol
PubChem CID11377514
Molecular FormulaC36H74O7Si3
Molecular Weight703.24 g/mol
Exact Mass702.47
IUPAC Name[(2S,3S)-3-[[(2R,3S,4aR,6S,7R,8aS)-3-trimethylsilyloxy-7-tri(propan-2-yl)silyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-2-methyloxiran-2-yl]methanol
SMILESCC(C)[Si](OCC[C@@H]1O[C@@H]2C[C@H](O[Si](C)(C)C)[C@@H](C[C@@H]3O[C@@]3(C)CO)O[C@H]2C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C36H74O7Si3/c1-23(2)45(24(3)4,25(5)6)38-18-17-29-33(43-46(26(7)8,27(9)10)28(11)12)19-31-30(39-29)20-34(42-44(14,15)16)32(40-31)21-35-36(13,22-37)41-35/h23-35,37H,17-22H2,1-16H3/t29-,30+,31-,32+,33+,34-,35-,36-/m0/s1
InChIKeyAZRRVSFDLNLLKV-PABNGCARSA-N
XLogP9.20
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.24
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[[(2R,3S,4aR,6S,7R,8aS)-3-trimethylsilyloxy-7-tri(propan-2-yl)silyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-2-methyloxiran-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-[[(2R,3S,4aR,6S,7R,8aS)-3-trimethylsilyloxy-7-tri(propan-2-yl)silyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-2-methyloxiran-2-yl]methanol (CID 11377514) is [(2S,3S)-3-[[(2R,3S,4aR,6S,7R,8aS)-3-trimethylsilyloxy-7-tri(propan-2-yl)silyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-2-methyloxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-[[(2R,3S,4aR,6S,7R,8aS)-3-trimethylsilyloxy-7-tri(propan-2-yl)silyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-2-methyloxiran-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-[[(2R,3S,4aR,6S,7R,8aS)-3-trimethylsilyloxy-7-tri(propan-2-yl)silyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-2-methyloxiran-2-yl]methanol is CC(C)[Si](OCC[C@@H]1O[C@@H]2C[C@H](O[Si](C)(C)C)[C@@H](C[C@@H]3O[C@@]3(C)CO)O[C@H]2C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(2S,3S)-3-[[(2R,3S,4aR,6S,7R,8aS)-3-trimethylsilyloxy-7-tri(propan-2-yl)silyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-2-methyloxiran-2-yl]methanol?
The InChIKey is AZRRVSFDLNLLKV-PABNGCARSA-N. The full InChI is InChI=1S/C36H74O7Si3/c1-23(2)45(24(3)4,25(5)6)38-18-17-29-33(43-46(26(7)8,27(9)10)28(11)12)19-31-30(39-29)20-34(42-44(14,15)16)32(40-31)21-35-36(13,22-37)41-35/h23-35,37H,17-22H2,1-16H3/t29-,30+,31-,32+,33+,34-,35-,36-/m0/s1.
What are the key properties of [(2S,3S)-3-[[(2R,3S,4aR,6S,7R,8aS)-3-trimethylsilyloxy-7-tri(propan-2-yl)silyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-2-methyloxiran-2-yl]methanol?
[(2S,3S)-3-[[(2R,3S,4aR,6S,7R,8aS)-3-trimethylsilyloxy-7-tri(propan-2-yl)silyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-2-methyloxiran-2-yl]methanol has a molecular weight of 703.24 g/mol, XLogP of 9.20, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[[(2R,3S,4aR,6S,7R,8aS)-3-trimethylsilyloxy-7-tri(propan-2-yl)silyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-2-methyloxiran-2-yl]methanol is sourced from PubChem (CID 11377514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).