(2S,3R,4S,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-9-ol

C27H54O8Si — CID 134979410

IUPAC(2S,3R,4S,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-9-ol
SMILESCOCCOCO[C@H]1C[C@]2(CCC(O)CO2)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/C27H54O8Si/c1-19(16-34-36(9,10)26(4,5)6)24(30-8)21(3)25-20(2)23(32-18-31-14-13-29-7)15-27(35-25)12-11-22(28)17-33-27/h19-25,28H,11-18H2,1-10H3/t19-,20-,21+,22?,23+,24+,25+,27+/m1/s1
InChIKeyOTYURISITKITRR-WFONUQNTSA-N
MW534.81 g/mol
LogP4.59
Rot. Bonds13

About (2S,3R,4S,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-9-ol

(2S,3R,4S,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-9-ol (PubChem CID 134979410) has the molecular formula C27H54O8Si and a molecular weight of 534.81 g/mol. Its IUPAC name is (2S,3R,4S,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-9-ol.

Molecular Properties

Compound Name(2S,3R,4S,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-9-ol
PubChem CID134979410
Molecular FormulaC27H54O8Si
Molecular Weight534.81 g/mol
Exact Mass534.36
IUPAC Name(2S,3R,4S,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-9-ol
SMILESCOCCOCO[C@H]1C[C@]2(CCC(O)CO2)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/C27H54O8Si/c1-19(16-34-36(9,10)26(4,5)6)24(30-8)21(3)25-20(2)23(32-18-31-14-13-29-7)15-27(35-25)12-11-22(28)17-33-27/h19-25,28H,11-18H2,1-10H3/t19-,20-,21+,22?,23+,24+,25+,27+/m1/s1
InChIKeyOTYURISITKITRR-WFONUQNTSA-N
XLogP4.59
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.81
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze (2S,3R,4S,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-9-ol with MolForge

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Related Compounds

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(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-methylhexatriacontan-18-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
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(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(32-methyltetratriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-9-ol?
The IUPAC name of (2S,3R,4S,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-9-ol (CID 134979410) is (2S,3R,4S,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-9-ol.
What is the SMILES notation for (2S,3R,4S,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-9-ol?
The canonical SMILES for (2S,3R,4S,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-9-ol is COCCOCO[C@H]1C[C@]2(CCC(O)CO2)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 (2S,3R,4S,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-9-ol?
The InChIKey is OTYURISITKITRR-WFONUQNTSA-N. The full InChI is InChI=1S/C27H54O8Si/c1-19(16-34-36(9,10)26(4,5)6)24(30-8)21(3)25-20(2)23(32-18-31-14-13-29-7)15-27(35-25)12-11-22(28)17-33-27/h19-25,28H,11-18H2,1-10H3/t19-,20-,21+,22?,23+,24+,25+,27+/m1/s1.
What are the key properties of (2S,3R,4S,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-9-ol?
(2S,3R,4S,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-9-ol has a molecular weight of 534.81 g/mol, XLogP of 4.59, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(2-methoxyethoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undecan-9-ol is sourced from PubChem (CID 134979410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).