[(2R,5S,7S,8R,9S)-7-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-(methoxymethoxy)-8-methyl-1,6-dioxaspiro[4.5]decan-2-yl]methyl benzoate

C32H54O8Si — CID 10952103

IUPAC[(2R,5S,7S,8R,9S)-7-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-(methoxymethoxy)-8-methyl-1,6-dioxaspiro[4.5]decan-2-yl]methyl benzoate
SMILESCOCO[C@H]1C[C@@]2(CC[C@H](COC(=O)c3ccccc3)O2)O[C@H]([C@@H](C)[C@@H](OC)[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C32H54O8Si/c1-22(19-38-41(9,10)31(4,5)6)28(35-8)24(3)29-23(2)27(37-21-34-7)18-32(40-29)17-16-26(39-32)20-36-30(33)25-14-12-11-13-15-25/h11-15,22-24,26-29H,16-21H2,1-10H3/t22-,23-,24+,26-,27+,28+,29+,32-/m1/s1
InChIKeyJHMKDJZKXCMCJJ-OSHWCPQESA-N
MW594.86 g/mol
LogP6.44
Rot. Bonds13

About [(2R,5S,7S,8R,9S)-7-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-(methoxymethoxy)-8-methyl-1,6-dioxaspiro[4.5]decan-2-yl]methyl benzoate

[(2R,5S,7S,8R,9S)-7-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-(methoxymethoxy)-8-methyl-1,6-dioxaspiro[4.5]decan-2-yl]methyl benzoate (PubChem CID 10952103) has the molecular formula C32H54O8Si and a molecular weight of 594.86 g/mol. Its IUPAC name is [(2R,5S,7S,8R,9S)-7-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-(methoxymethoxy)-8-methyl-1,6-dioxaspiro[4.5]decan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,5S,7S,8R,9S)-7-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-(methoxymethoxy)-8-methyl-1,6-dioxaspiro[4.5]decan-2-yl]methyl benzoate
PubChem CID10952103
Molecular FormulaC32H54O8Si
Molecular Weight594.86 g/mol
Exact Mass594.36
IUPAC Name[(2R,5S,7S,8R,9S)-7-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-(methoxymethoxy)-8-methyl-1,6-dioxaspiro[4.5]decan-2-yl]methyl benzoate
SMILESCOCO[C@H]1C[C@@]2(CC[C@H](COC(=O)c3ccccc3)O2)O[C@H]([C@@H](C)[C@@H](OC)[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C32H54O8Si/c1-22(19-38-41(9,10)31(4,5)6)28(35-8)24(3)29-23(2)27(37-21-34-7)18-32(40-29)17-16-26(39-32)20-36-30(33)25-14-12-11-13-15-25/h11-15,22-24,26-29H,16-21H2,1-10H3/t22-,23-,24+,26-,27+,28+,29+,32-/m1/s1
InChIKeyJHMKDJZKXCMCJJ-OSHWCPQESA-N
XLogP6.44
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.86
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,5S,7S,8R,9S)-7-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-(methoxymethoxy)-8-methyl-1,6-dioxaspiro[4.5]decan-2-yl]methyl benzoate with MolForge

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Related Compounds

(2S,3S,4R,5S,6R)-2-(bromomethyl)-6-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-5-methyloxan-3-ol
CID 11092474
[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate
CID 18664227
[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] benzoate
CID 163284398
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
CID 100980037
[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxypentyl] benzoate
CID 175572844
[(2S,4R,5R)-4-benzoyloxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101010370
[(2S,4R,5S)-4-hydroxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate
CID 70223432
(2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-(methoxymethoxy)-3-methylcyclopropyl]-2,3-bis(phenylmethoxy)butan-1-ol
CID 10437043
[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] benzoate
CID 90027360
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[(3aS,4R,6R,7R,7aS)-6-hydroxy-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-4-yl]methyl benzoate
CID 102073256
(2R,3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
CID 16743318

Frequently Asked Questions

What is the IUPAC name of [(2R,5S,7S,8R,9S)-7-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-(methoxymethoxy)-8-methyl-1,6-dioxaspiro[4.5]decan-2-yl]methyl benzoate?
The IUPAC name of [(2R,5S,7S,8R,9S)-7-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-(methoxymethoxy)-8-methyl-1,6-dioxaspiro[4.5]decan-2-yl]methyl benzoate (CID 10952103) is [(2R,5S,7S,8R,9S)-7-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-(methoxymethoxy)-8-methyl-1,6-dioxaspiro[4.5]decan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,5S,7S,8R,9S)-7-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-(methoxymethoxy)-8-methyl-1,6-dioxaspiro[4.5]decan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,5S,7S,8R,9S)-7-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-(methoxymethoxy)-8-methyl-1,6-dioxaspiro[4.5]decan-2-yl]methyl benzoate is COCO[C@H]1C[C@@]2(CC[C@H](COC(=O)c3ccccc3)O2)O[C@H]([C@@H](C)[C@@H](OC)[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of [(2R,5S,7S,8R,9S)-7-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-(methoxymethoxy)-8-methyl-1,6-dioxaspiro[4.5]decan-2-yl]methyl benzoate?
The InChIKey is JHMKDJZKXCMCJJ-OSHWCPQESA-N. The full InChI is InChI=1S/C32H54O8Si/c1-22(19-38-41(9,10)31(4,5)6)28(35-8)24(3)29-23(2)27(37-21-34-7)18-32(40-29)17-16-26(39-32)20-36-30(33)25-14-12-11-13-15-25/h11-15,22-24,26-29H,16-21H2,1-10H3/t22-,23-,24+,26-,27+,28+,29+,32-/m1/s1.
What are the key properties of [(2R,5S,7S,8R,9S)-7-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-(methoxymethoxy)-8-methyl-1,6-dioxaspiro[4.5]decan-2-yl]methyl benzoate?
[(2R,5S,7S,8R,9S)-7-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-(methoxymethoxy)-8-methyl-1,6-dioxaspiro[4.5]decan-2-yl]methyl benzoate has a molecular weight of 594.86 g/mol, XLogP of 6.44, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S,7S,8R,9S)-7-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-9-(methoxymethoxy)-8-methyl-1,6-dioxaspiro[4.5]decan-2-yl]methyl benzoate is sourced from PubChem (CID 10952103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).