[(1R,2R,6S,7S,8S,9R)-8-hydroxy-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,1'-cyclohexane]-7-yl] (2S)-2-acetyloxy-2-phenylacetate

C34H54O10Si2 — CID 23248850

IUPAC[(1R,2R,6S,7S,8S,9R)-8-hydroxy-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,1'-cyclohexane]-7-yl] (2S)-2-acetyloxy-2-phenylacetate
SMILESCC(=O)O[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]21)c1ccccc1
InChIInChI=1S/C34H54O10Si2/c1-20(2)45(21(3)4)42-29-26(36)28(39-33(37)27(38-24(9)35)25-16-12-10-13-17-25)30-31(41-34(40-30)18-14-11-15-19-34)32(29)43-46(44-45,22(5)6)23(7)8/h10,12-13,16-17,20-23,26-32,36H,11,14-15,18-19H2,1-9H3/t26-,27-,28-,29+,30+,31+,32-/m0/s1
InChIKeyFZUHHQOVVLIABW-QQPHTGKCSA-N
MW678.97 g/mol
LogP6.35
Rot. Bonds8

About [(1R,2R,6S,7S,8S,9R)-8-hydroxy-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,1'-cyclohexane]-7-yl] (2S)-2-acetyloxy-2-phenylacetate

[(1R,2R,6S,7S,8S,9R)-8-hydroxy-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,1'-cyclohexane]-7-yl] (2S)-2-acetyloxy-2-phenylacetate (PubChem CID 23248850) has the molecular formula C34H54O10Si2 and a molecular weight of 678.97 g/mol. Its IUPAC name is [(1R,2R,6S,7S,8S,9R)-8-hydroxy-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,1'-cyclohexane]-7-yl] (2S)-2-acetyloxy-2-phenylacetate.

Molecular Properties

Compound Name[(1R,2R,6S,7S,8S,9R)-8-hydroxy-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,1'-cyclohexane]-7-yl] (2S)-2-acetyloxy-2-phenylacetate
PubChem CID23248850
Molecular FormulaC34H54O10Si2
Molecular Weight678.97 g/mol
Exact Mass678.33
IUPAC Name[(1R,2R,6S,7S,8S,9R)-8-hydroxy-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,1'-cyclohexane]-7-yl] (2S)-2-acetyloxy-2-phenylacetate
SMILESCC(=O)O[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]21)c1ccccc1
InChIInChI=1S/C34H54O10Si2/c1-20(2)45(21(3)4)42-29-26(36)28(39-33(37)27(38-24(9)35)25-16-12-10-13-17-25)30-31(41-34(40-30)18-14-11-15-19-34)32(29)43-46(44-45,22(5)6)23(7)8/h10,12-13,16-17,20-23,26-32,36H,11,14-15,18-19H2,1-9H3/t26-,27-,28-,29+,30+,31+,32-/m0/s1
InChIKeyFZUHHQOVVLIABW-QQPHTGKCSA-N
XLogP6.35
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.97
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,2R,6S,7S,8S,9R)-8-hydroxy-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,1'-cyclohexane]-7-yl] (2S)-2-acetyloxy-2-phenylacetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6S,7S,8S,9R)-8-hydroxy-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,1'-cyclohexane]-7-yl] (2S)-2-acetyloxy-2-phenylacetate?
The IUPAC name of [(1R,2R,6S,7S,8S,9R)-8-hydroxy-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,1'-cyclohexane]-7-yl] (2S)-2-acetyloxy-2-phenylacetate (CID 23248850) is [(1R,2R,6S,7S,8S,9R)-8-hydroxy-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,1'-cyclohexane]-7-yl] (2S)-2-acetyloxy-2-phenylacetate.
What is the SMILES notation for [(1R,2R,6S,7S,8S,9R)-8-hydroxy-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,1'-cyclohexane]-7-yl] (2S)-2-acetyloxy-2-phenylacetate?
The canonical SMILES for [(1R,2R,6S,7S,8S,9R)-8-hydroxy-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,1'-cyclohexane]-7-yl] (2S)-2-acetyloxy-2-phenylacetate is CC(=O)O[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]21)c1ccccc1.
What is the InChIKey of [(1R,2R,6S,7S,8S,9R)-8-hydroxy-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,1'-cyclohexane]-7-yl] (2S)-2-acetyloxy-2-phenylacetate?
The InChIKey is FZUHHQOVVLIABW-QQPHTGKCSA-N. The full InChI is InChI=1S/C34H54O10Si2/c1-20(2)45(21(3)4)42-29-26(36)28(39-33(37)27(38-24(9)35)25-16-12-10-13-17-25)30-31(41-34(40-30)18-14-11-15-19-34)32(29)43-46(44-45,22(5)6)23(7)8/h10,12-13,16-17,20-23,26-32,36H,11,14-15,18-19H2,1-9H3/t26-,27-,28-,29+,30+,31+,32-/m0/s1.
What are the key properties of [(1R,2R,6S,7S,8S,9R)-8-hydroxy-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,1'-cyclohexane]-7-yl] (2S)-2-acetyloxy-2-phenylacetate?
[(1R,2R,6S,7S,8S,9R)-8-hydroxy-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,1'-cyclohexane]-7-yl] (2S)-2-acetyloxy-2-phenylacetate has a molecular weight of 678.97 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6S,7S,8S,9R)-8-hydroxy-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,1'-cyclohexane]-7-yl] (2S)-2-acetyloxy-2-phenylacetate is sourced from PubChem (CID 23248850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).