4-[(4S,6S)-6-[(1R,2R,4S,5S)-8-[tert-butyl(diphenyl)silyl]oxy-1,4,5-trihydroxy-2-methyloctyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-one

C35H54O7Si — CID 154707778

IUPAC4-[(4S,6S)-6-[(1R,2R,4S,5S)-8-[tert-butyl(diphenyl)silyl]oxy-1,4,5-trihydroxy-2-methyloctyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-one
SMILESCC(=O)CC[C@H]1C[C@@H]([C@H](O)[C@H](C)C[C@H](O)[C@@H](O)CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C35H54O7Si/c1-25(33(39)32-24-27(21-20-26(2)36)41-35(6,7)42-32)23-31(38)30(37)19-14-22-40-43(34(3,4)5,28-15-10-8-11-16-28)29-17-12-9-13-18-29/h8-13,15-18,25,27,30-33,37-39H,14,19-24H2,1-7H3/t25-,27+,30+,31+,32+,33-/m1/s1
InChIKeyZVNQFPFQOSPRQI-CQNASFLRSA-N
MW614.90 g/mol
LogP4.73
Rot. Bonds15

About 4-[(4S,6S)-6-[(1R,2R,4S,5S)-8-[tert-butyl(diphenyl)silyl]oxy-1,4,5-trihydroxy-2-methyloctyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-one

4-[(4S,6S)-6-[(1R,2R,4S,5S)-8-[tert-butyl(diphenyl)silyl]oxy-1,4,5-trihydroxy-2-methyloctyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-one (PubChem CID 154707778) has the molecular formula C35H54O7Si and a molecular weight of 614.90 g/mol. Its IUPAC name is 4-[(4S,6S)-6-[(1R,2R,4S,5S)-8-[tert-butyl(diphenyl)silyl]oxy-1,4,5-trihydroxy-2-methyloctyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-one.

Molecular Properties

Compound Name4-[(4S,6S)-6-[(1R,2R,4S,5S)-8-[tert-butyl(diphenyl)silyl]oxy-1,4,5-trihydroxy-2-methyloctyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-one
PubChem CID154707778
Molecular FormulaC35H54O7Si
Molecular Weight614.90 g/mol
Exact Mass614.36
IUPAC Name4-[(4S,6S)-6-[(1R,2R,4S,5S)-8-[tert-butyl(diphenyl)silyl]oxy-1,4,5-trihydroxy-2-methyloctyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-one
SMILESCC(=O)CC[C@H]1C[C@@H]([C@H](O)[C@H](C)C[C@H](O)[C@@H](O)CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C35H54O7Si/c1-25(33(39)32-24-27(21-20-26(2)36)41-35(6,7)42-32)23-31(38)30(37)19-14-22-40-43(34(3,4)5,28-15-10-8-11-16-28)29-17-12-9-13-18-29/h8-13,15-18,25,27,30-33,37-39H,14,19-24H2,1-7H3/t25-,27+,30+,31+,32+,33-/m1/s1
InChIKeyZVNQFPFQOSPRQI-CQNASFLRSA-N
XLogP4.73
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.90
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(4S,6S)-6-[(1R,2R,4S,5S)-8-[tert-butyl(diphenyl)silyl]oxy-1,4,5-trihydroxy-2-methyloctyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-one with MolForge

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Related Compounds

(2R,4R,5S,6R,7S,8S)-1-[tert-butyl(diphenyl)silyl]oxy-5,7,9-trihydroxy-4-methoxy-2,6,8-trimethylnonan-3-one
CID 134846265
(1R,2S,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)-3-oxabicyclo[3.3.1]nonan-9-one
CID 10343110
(2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-dihydroxybutyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one
CID 10603979
(3R)-3-[(4R,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
CID 10721159
(2R,3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyloxan-3-ol
CID 10874560
(2R,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methylpentan-1-one
CID 11028391
(2R)-2-[(2S,5S,6R)-6-[(E)-5-[tert-butyl(diphenyl)silyl]oxy-3-methylpent-3-enyl]-5-(methoxymethoxy)-5-methyloxan-2-yl]propane-1,2-diol
CID 11444508
3-[(2R,3S,6S,8S)-8-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propan-1-ol
CID 11555801
(8S)-8-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxydodec-11-en-6-one
CID 12049768
(2R,3S)-4-[(2R,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3,3-dimethyloxan-2-yl]-2-methyl-3-triethylsilyloxybutanal
CID 16070251
(3R,4S,5R,7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-3,4-bis(methoxymethoxy)-5-methyloctan-2-one
CID 24865505
6-[6-(tert-Butyl-diphenyl-silanyloxy)-4-methoxy-2-methyl-nonyl]-4-methoxymethoxy-tetrahydro-pyran-2-one
CID 46844246

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,6S)-6-[(1R,2R,4S,5S)-8-[tert-butyl(diphenyl)silyl]oxy-1,4,5-trihydroxy-2-methyloctyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-one?
The IUPAC name of 4-[(4S,6S)-6-[(1R,2R,4S,5S)-8-[tert-butyl(diphenyl)silyl]oxy-1,4,5-trihydroxy-2-methyloctyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-one (CID 154707778) is 4-[(4S,6S)-6-[(1R,2R,4S,5S)-8-[tert-butyl(diphenyl)silyl]oxy-1,4,5-trihydroxy-2-methyloctyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-one.
What is the SMILES notation for 4-[(4S,6S)-6-[(1R,2R,4S,5S)-8-[tert-butyl(diphenyl)silyl]oxy-1,4,5-trihydroxy-2-methyloctyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-one?
The canonical SMILES for 4-[(4S,6S)-6-[(1R,2R,4S,5S)-8-[tert-butyl(diphenyl)silyl]oxy-1,4,5-trihydroxy-2-methyloctyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-one is CC(=O)CC[C@H]1C[C@@H]([C@H](O)[C@H](C)C[C@H](O)[C@@H](O)CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1.
What is the InChIKey of 4-[(4S,6S)-6-[(1R,2R,4S,5S)-8-[tert-butyl(diphenyl)silyl]oxy-1,4,5-trihydroxy-2-methyloctyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-one?
The InChIKey is ZVNQFPFQOSPRQI-CQNASFLRSA-N. The full InChI is InChI=1S/C35H54O7Si/c1-25(33(39)32-24-27(21-20-26(2)36)41-35(6,7)42-32)23-31(38)30(37)19-14-22-40-43(34(3,4)5,28-15-10-8-11-16-28)29-17-12-9-13-18-29/h8-13,15-18,25,27,30-33,37-39H,14,19-24H2,1-7H3/t25-,27+,30+,31+,32+,33-/m1/s1.
What are the key properties of 4-[(4S,6S)-6-[(1R,2R,4S,5S)-8-[tert-butyl(diphenyl)silyl]oxy-1,4,5-trihydroxy-2-methyloctyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-one?
4-[(4S,6S)-6-[(1R,2R,4S,5S)-8-[tert-butyl(diphenyl)silyl]oxy-1,4,5-trihydroxy-2-methyloctyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-one has a molecular weight of 614.90 g/mol, XLogP of 4.73, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,6S)-6-[(1R,2R,4S,5S)-8-[tert-butyl(diphenyl)silyl]oxy-1,4,5-trihydroxy-2-methyloctyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-one is sourced from PubChem (CID 154707778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).