[(3R,5R,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methyl acetate

C33H44O6Si — CID 10530987

IUPAC[(3R,5R,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)CC[C@@]2(CC=C[C@]3(CCC[C@@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O3)O2)O1
InChIInChI=1S/C33H44O6Si/c1-26(34)35-25-31(5)22-23-33(38-31)21-13-20-32(39-33)19-12-14-27(37-32)24-36-40(30(2,3)4,28-15-8-6-9-16-28)29-17-10-7-11-18-29/h6-11,13,15-18,20,27H,12,14,19,21-25H2,1-5H3/t27-,31+,32-,33-/m0/s1
InChIKeyYWKUAUFZKVTNQT-NMMXFHACSA-N
MW564.80 g/mol
LogP5.63
Rot. Bonds7

About [(3R,5R,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methyl acetate

[(3R,5R,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methyl acetate (PubChem CID 10530987) has the molecular formula C33H44O6Si and a molecular weight of 564.80 g/mol. Its IUPAC name is [(3R,5R,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,5R,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methyl acetate
PubChem CID10530987
Molecular FormulaC33H44O6Si
Molecular Weight564.80 g/mol
Exact Mass564.29
IUPAC Name[(3R,5R,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)CC[C@@]2(CC=C[C@]3(CCC[C@@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O3)O2)O1
InChIInChI=1S/C33H44O6Si/c1-26(34)35-25-31(5)22-23-33(38-31)21-13-20-32(39-33)19-12-14-27(37-32)24-36-40(30(2,3)4,28-15-8-6-9-16-28)29-17-10-7-11-18-29/h6-11,13,15-18,20,27H,12,14,19,21-25H2,1-5H3/t27-,31+,32-,33-/m0/s1
InChIKeyYWKUAUFZKVTNQT-NMMXFHACSA-N
XLogP5.63
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.80
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,5R,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methyl acetate?
The IUPAC name of [(3R,5R,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methyl acetate (CID 10530987) is [(3R,5R,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methyl acetate.
What is the SMILES notation for [(3R,5R,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methyl acetate?
The canonical SMILES for [(3R,5R,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methyl acetate is CC(=O)OC[C@@]1(C)CC[C@@]2(CC=C[C@]3(CCC[C@@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O3)O2)O1.
What is the InChIKey of [(3R,5R,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methyl acetate?
The InChIKey is YWKUAUFZKVTNQT-NMMXFHACSA-N. The full InChI is InChI=1S/C33H44O6Si/c1-26(34)35-25-31(5)22-23-33(38-31)21-13-20-32(39-33)19-12-14-27(37-32)24-36-40(30(2,3)4,28-15-8-6-9-16-28)29-17-10-7-11-18-29/h6-11,13,15-18,20,27H,12,14,19,21-25H2,1-5H3/t27-,31+,32-,33-/m0/s1.
What are the key properties of [(3R,5R,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methyl acetate?
[(3R,5R,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methyl acetate has a molecular weight of 564.80 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methyl acetate is sourced from PubChem (CID 10530987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).