[(2S,4R)-4-[(2S,3S,5R,6R,8R)-2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-3,5-dimethyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2-ethyl-2-hydroxypentyl] acetate

C40H60O6Si — CID 10556348

IUPAC[(2S,4R)-4-[(2S,3S,5R,6R,8R)-2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-3,5-dimethyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2-ethyl-2-hydroxypentyl] acetate
SMILESCC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1O[C@@]2(C=CC[C@H]([C@H](C)C[C@@](O)(CC)COC(C)=O)O2)[C@H](C)C[C@@H]1C
InChIInChI=1S/C40H60O6Si/c1-10-33(27-44-47(38(7,8)9,34-19-14-12-15-20-34)35-21-16-13-17-22-35)37-29(3)25-31(5)40(46-37)24-18-23-36(45-40)30(4)26-39(42,11-2)28-43-32(6)41/h12-22,24,29-31,33,36-37,42H,10-11,23,25-28H2,1-9H3/t29-,30+,31+,33-,36+,37-,39-,40-/m0/s1
InChIKeyLJVWYYHPACJIPE-LBCQNXIHSA-N
MW665.00 g/mol
LogP7.42
Rot. Bonds13

About [(2S,4R)-4-[(2S,3S,5R,6R,8R)-2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-3,5-dimethyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2-ethyl-2-hydroxypentyl] acetate

[(2S,4R)-4-[(2S,3S,5R,6R,8R)-2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-3,5-dimethyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2-ethyl-2-hydroxypentyl] acetate (PubChem CID 10556348) has the molecular formula C40H60O6Si and a molecular weight of 665.00 g/mol. Its IUPAC name is [(2S,4R)-4-[(2S,3S,5R,6R,8R)-2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-3,5-dimethyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2-ethyl-2-hydroxypentyl] acetate.

Molecular Properties

Compound Name[(2S,4R)-4-[(2S,3S,5R,6R,8R)-2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-3,5-dimethyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2-ethyl-2-hydroxypentyl] acetate
PubChem CID10556348
Molecular FormulaC40H60O6Si
Molecular Weight665.00 g/mol
Exact Mass664.42
IUPAC Name[(2S,4R)-4-[(2S,3S,5R,6R,8R)-2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-3,5-dimethyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2-ethyl-2-hydroxypentyl] acetate
SMILESCC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1O[C@@]2(C=CC[C@H]([C@H](C)C[C@@](O)(CC)COC(C)=O)O2)[C@H](C)C[C@@H]1C
InChIInChI=1S/C40H60O6Si/c1-10-33(27-44-47(38(7,8)9,34-19-14-12-15-20-34)35-21-16-13-17-22-35)37-29(3)25-31(5)40(46-37)24-18-23-36(45-40)30(4)26-39(42,11-2)28-43-32(6)41/h12-22,24,29-31,33,36-37,42H,10-11,23,25-28H2,1-9H3/t29-,30+,31+,33-,36+,37-,39-,40-/m0/s1
InChIKeyLJVWYYHPACJIPE-LBCQNXIHSA-N
XLogP7.42
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.00
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,4R)-4-[(2S,3S,5R,6R,8R)-2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-3,5-dimethyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2-ethyl-2-hydroxypentyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-[(2S,3S,5R,6R,8R)-2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-3,5-dimethyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2-ethyl-2-hydroxypentyl] acetate?
The IUPAC name of [(2S,4R)-4-[(2S,3S,5R,6R,8R)-2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-3,5-dimethyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2-ethyl-2-hydroxypentyl] acetate (CID 10556348) is [(2S,4R)-4-[(2S,3S,5R,6R,8R)-2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-3,5-dimethyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2-ethyl-2-hydroxypentyl] acetate.
What is the SMILES notation for [(2S,4R)-4-[(2S,3S,5R,6R,8R)-2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-3,5-dimethyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2-ethyl-2-hydroxypentyl] acetate?
The canonical SMILES for [(2S,4R)-4-[(2S,3S,5R,6R,8R)-2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-3,5-dimethyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2-ethyl-2-hydroxypentyl] acetate is CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1O[C@@]2(C=CC[C@H]([C@H](C)C[C@@](O)(CC)COC(C)=O)O2)[C@H](C)C[C@@H]1C.
What is the InChIKey of [(2S,4R)-4-[(2S,3S,5R,6R,8R)-2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-3,5-dimethyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2-ethyl-2-hydroxypentyl] acetate?
The InChIKey is LJVWYYHPACJIPE-LBCQNXIHSA-N. The full InChI is InChI=1S/C40H60O6Si/c1-10-33(27-44-47(38(7,8)9,34-19-14-12-15-20-34)35-21-16-13-17-22-35)37-29(3)25-31(5)40(46-37)24-18-23-36(45-40)30(4)26-39(42,11-2)28-43-32(6)41/h12-22,24,29-31,33,36-37,42H,10-11,23,25-28H2,1-9H3/t29-,30+,31+,33-,36+,37-,39-,40-/m0/s1.
What are the key properties of [(2S,4R)-4-[(2S,3S,5R,6R,8R)-2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-3,5-dimethyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2-ethyl-2-hydroxypentyl] acetate?
[(2S,4R)-4-[(2S,3S,5R,6R,8R)-2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-3,5-dimethyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2-ethyl-2-hydroxypentyl] acetate has a molecular weight of 665.00 g/mol, XLogP of 7.42, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-[(2S,3S,5R,6R,8R)-2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-3,5-dimethyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2-ethyl-2-hydroxypentyl] acetate is sourced from PubChem (CID 10556348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).