[(2R,3R,5R,7R,8R,9S)-2-[(1S,3S,4R)-3-benzoyloxy-1-methoxy-4-methylhex-5-enyl]-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate

C55H72O11Si — CID 10629662

IUPAC[(2R,3R,5R,7R,8R,9S)-2-[(1S,3S,4R)-3-benzoyloxy-1-methoxy-4-methylhex-5-enyl]-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate
SMILESC=C[C@@H](C)[C@H](C[C@H](OC)[C@H]1O[C@]2(C[C@@H](OC(=O)c3ccccc3)[C@H](C)[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)C(C)(C)[C@H]1OCOCCOC)OC(=O)c1ccccc1
InChIInChI=1S/C55H72O11Si/c1-11-39(2)46(63-51(56)41-24-16-12-17-25-41)36-47(59-10)49-50(61-38-60-35-34-58-9)54(7,8)55(66-49)37-48(64-52(57)42-26-18-13-19-27-42)40(3)45(65-55)32-33-62-67(53(4,5)6,43-28-20-14-21-29-43)44-30-22-15-23-31-44/h11-31,39-40,45-50H,1,32-38H2,2-10H3/t39-,40-,45+,46+,47+,48-,49-,50+,55-/m1/s1
InChIKeyMXBQNFNUHOJLBA-XHALMLOBSA-N
MW937.26 g/mol
LogP9.18
Rot. Bonds22

About [(2R,3R,5R,7R,8R,9S)-2-[(1S,3S,4R)-3-benzoyloxy-1-methoxy-4-methylhex-5-enyl]-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate

[(2R,3R,5R,7R,8R,9S)-2-[(1S,3S,4R)-3-benzoyloxy-1-methoxy-4-methylhex-5-enyl]-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate (PubChem CID 10629662) has the molecular formula C55H72O11Si and a molecular weight of 937.26 g/mol. Its IUPAC name is [(2R,3R,5R,7R,8R,9S)-2-[(1S,3S,4R)-3-benzoyloxy-1-methoxy-4-methylhex-5-enyl]-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,5R,7R,8R,9S)-2-[(1S,3S,4R)-3-benzoyloxy-1-methoxy-4-methylhex-5-enyl]-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate
PubChem CID10629662
Molecular FormulaC55H72O11Si
Molecular Weight937.26 g/mol
Exact Mass936.48
IUPAC Name[(2R,3R,5R,7R,8R,9S)-2-[(1S,3S,4R)-3-benzoyloxy-1-methoxy-4-methylhex-5-enyl]-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate
SMILESC=C[C@@H](C)[C@H](C[C@H](OC)[C@H]1O[C@]2(C[C@@H](OC(=O)c3ccccc3)[C@H](C)[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)C(C)(C)[C@H]1OCOCCOC)OC(=O)c1ccccc1
InChIInChI=1S/C55H72O11Si/c1-11-39(2)46(63-51(56)41-24-16-12-17-25-41)36-47(59-10)49-50(61-38-60-35-34-58-9)54(7,8)55(66-49)37-48(64-52(57)42-26-18-13-19-27-42)40(3)45(65-55)32-33-62-67(53(4,5)6,43-28-20-14-21-29-43)44-30-22-15-23-31-44/h11-31,39-40,45-50H,1,32-38H2,2-10H3/t39-,40-,45+,46+,47+,48-,49-,50+,55-/m1/s1
InChIKeyMXBQNFNUHOJLBA-XHALMLOBSA-N
XLogP9.18
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.26
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,5R,7R,8R,9S)-2-[(1S,3S,4R)-3-benzoyloxy-1-methoxy-4-methylhex-5-enyl]-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate with MolForge

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Related Compounds

[(2S,3R,5R,7R,8R,9S)-2-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(113C)methoxy-4-methylhex-5-enyl]-3-hydroxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-7-yl] benzoate
CID 10841558
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 171122774
[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-4,4,8-trimethyl-2-[(2R)-oxiran-2-yl]-9-(2-phenylmethoxyethyl)-1,10-dioxaspiro[4.5]decan-3-yl] acetate
CID 100997760
[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxyoxolan-3-yl] benzoate
CID 59157894
[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl] benzoate
CID 175984773
[(2R,4S)-4-[(2S,5S,6R)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyloxan-2-yl]-3-oxopentan-2-yl] benzoate
CID 11307928
[(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 166444221
[(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate
CID 56651565
[(2R,3R)-1-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] benzoate
CID 54499802
[(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate
CID 10908843
(2S,3R,6S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methoxy-2-prop-2-enyloxepan-3-ol
CID 146164177
(2S,3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methoxyethoxymethoxy)hept-6-en-2-ol
CID 11799151

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R,7R,8R,9S)-2-[(1S,3S,4R)-3-benzoyloxy-1-methoxy-4-methylhex-5-enyl]-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate?
The IUPAC name of [(2R,3R,5R,7R,8R,9S)-2-[(1S,3S,4R)-3-benzoyloxy-1-methoxy-4-methylhex-5-enyl]-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate (CID 10629662) is [(2R,3R,5R,7R,8R,9S)-2-[(1S,3S,4R)-3-benzoyloxy-1-methoxy-4-methylhex-5-enyl]-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate.
What is the SMILES notation for [(2R,3R,5R,7R,8R,9S)-2-[(1S,3S,4R)-3-benzoyloxy-1-methoxy-4-methylhex-5-enyl]-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate?
The canonical SMILES for [(2R,3R,5R,7R,8R,9S)-2-[(1S,3S,4R)-3-benzoyloxy-1-methoxy-4-methylhex-5-enyl]-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate is C=C[C@@H](C)[C@H](C[C@H](OC)[C@H]1O[C@]2(C[C@@H](OC(=O)c3ccccc3)[C@H](C)[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)C(C)(C)[C@H]1OCOCCOC)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,5R,7R,8R,9S)-2-[(1S,3S,4R)-3-benzoyloxy-1-methoxy-4-methylhex-5-enyl]-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate?
The InChIKey is MXBQNFNUHOJLBA-XHALMLOBSA-N. The full InChI is InChI=1S/C55H72O11Si/c1-11-39(2)46(63-51(56)41-24-16-12-17-25-41)36-47(59-10)49-50(61-38-60-35-34-58-9)54(7,8)55(66-49)37-48(64-52(57)42-26-18-13-19-27-42)40(3)45(65-55)32-33-62-67(53(4,5)6,43-28-20-14-21-29-43)44-30-22-15-23-31-44/h11-31,39-40,45-50H,1,32-38H2,2-10H3/t39-,40-,45+,46+,47+,48-,49-,50+,55-/m1/s1.
What are the key properties of [(2R,3R,5R,7R,8R,9S)-2-[(1S,3S,4R)-3-benzoyloxy-1-methoxy-4-methylhex-5-enyl]-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate?
[(2R,3R,5R,7R,8R,9S)-2-[(1S,3S,4R)-3-benzoyloxy-1-methoxy-4-methylhex-5-enyl]-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate has a molecular weight of 937.26 g/mol, XLogP of 9.18, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R,7R,8R,9S)-2-[(1S,3S,4R)-3-benzoyloxy-1-methoxy-4-methylhex-5-enyl]-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate is sourced from PubChem (CID 10629662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).