[(1S)-1-naphthalen-2-ylethyl] (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,4S,6R)-6-(ethoxymethyl)-2-phenyl-1,3-dioxan-4-yl]-5-methoxy-7-oxooctanoate

C40H56O8Si — CID 134878829

IUPAC[(1S)-1-naphthalen-2-ylethyl] (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,4S,6R)-6-(ethoxymethyl)-2-phenyl-1,3-dioxan-4-yl]-5-methoxy-7-oxooctanoate
SMILESCCOC[C@H]1C[C@@H](CC(=O)C[C@H](C[C@@H](CC(=O)O[C@@H](C)c2ccc3ccccc3c2)O[Si](C)(C)C(C)(C)C)OC)O[C@@H](c2ccccc2)O1
InChIInChI=1S/C40H56O8Si/c1-9-44-27-37-25-35(46-39(47-37)30-16-11-10-12-17-30)23-33(41)22-34(43-6)24-36(48-49(7,8)40(3,4)5)26-38(42)45-28(2)31-20-19-29-15-13-14-18-32(29)21-31/h10-21,28,34-37,39H,9,22-27H2,1-8H3/t28-,34+,35+,36-,37+,39+/m0/s1
InChIKeyUIKAUZJEYLTTTI-FVRZGJTASA-N
MW692.97 g/mol
LogP8.89
Rot. Bonds17

About [(1S)-1-naphthalen-2-ylethyl] (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,4S,6R)-6-(ethoxymethyl)-2-phenyl-1,3-dioxan-4-yl]-5-methoxy-7-oxooctanoate

[(1S)-1-naphthalen-2-ylethyl] (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,4S,6R)-6-(ethoxymethyl)-2-phenyl-1,3-dioxan-4-yl]-5-methoxy-7-oxooctanoate (PubChem CID 134878829) has the molecular formula C40H56O8Si and a molecular weight of 692.97 g/mol. Its IUPAC name is [(1S)-1-naphthalen-2-ylethyl] (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,4S,6R)-6-(ethoxymethyl)-2-phenyl-1,3-dioxan-4-yl]-5-methoxy-7-oxooctanoate.

Molecular Properties

Compound Name[(1S)-1-naphthalen-2-ylethyl] (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,4S,6R)-6-(ethoxymethyl)-2-phenyl-1,3-dioxan-4-yl]-5-methoxy-7-oxooctanoate
PubChem CID134878829
Molecular FormulaC40H56O8Si
Molecular Weight692.97 g/mol
Exact Mass692.37
IUPAC Name[(1S)-1-naphthalen-2-ylethyl] (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,4S,6R)-6-(ethoxymethyl)-2-phenyl-1,3-dioxan-4-yl]-5-methoxy-7-oxooctanoate
SMILESCCOC[C@H]1C[C@@H](CC(=O)C[C@H](C[C@@H](CC(=O)O[C@@H](C)c2ccc3ccccc3c2)O[Si](C)(C)C(C)(C)C)OC)O[C@@H](c2ccccc2)O1
InChIInChI=1S/C40H56O8Si/c1-9-44-27-37-25-35(46-39(47-37)30-16-11-10-12-17-30)23-33(41)22-34(43-6)24-36(48-49(7,8)40(3,4)5)26-38(42)45-28(2)31-20-19-29-15-13-14-18-32(29)21-31/h10-21,28,34-37,39H,9,22-27H2,1-8H3/t28-,34+,35+,36-,37+,39+/m0/s1
InChIKeyUIKAUZJEYLTTTI-FVRZGJTASA-N
XLogP8.89
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.97
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S)-1-naphthalen-2-ylethyl] (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,4S,6R)-6-(ethoxymethyl)-2-phenyl-1,3-dioxan-4-yl]-5-methoxy-7-oxooctanoate with MolForge

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Related Compounds

[(1S)-1-naphthalen-2-ylethyl] (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-oxo-8-[(2R,4S,6R)-2-phenyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]octanoate
CID 10865877
(5R)-2,2-diethyl-5-[(R)-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-trimethylsilyloxymethyl]-1,3-dioxolan-4-one
CID 11125275
methyl 2-[(2R,4R,5R,6S)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]acetate
CID 11757200
(E,3S,7S,8S)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one
CID 14262213
{6-[6-(tert-Butyl-diphenyl-silanyloxy)-4-methoxy-2-methyl-nonyl]-2-phenyl-[1,3]dioxan-4-yl}-acetic acid methyl ester
CID 46844801
Ethyl 2-((4s,6r)-6-((s)-2-(t-butyldiphenylsilyloxy)propyl)-2-phenyl-1,3-dioxan-4-yl)acetate
CID 129837626
dimethyl 2-[(2R,5S)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanedioate
CID 134833602
(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-naphthalen-1-yl(oxan-2-yloxy)methyl]hexanoic acid
CID 134865704
2-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]-1-trimethylsilylethanone
CID 134879546
(3R,6R)-3-[(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,6-dihydro-2H-pyran-3-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134971645
(3S,6R)-3-[(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,6-dihydro-2H-pyran-3-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134971646
[(1S)-1-naphthalen-2-ylethyl] 2-[4-hydroxy-2-(hydroxymethyl)-10-methoxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 135056039

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-naphthalen-2-ylethyl] (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,4S,6R)-6-(ethoxymethyl)-2-phenyl-1,3-dioxan-4-yl]-5-methoxy-7-oxooctanoate?
The IUPAC name of [(1S)-1-naphthalen-2-ylethyl] (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,4S,6R)-6-(ethoxymethyl)-2-phenyl-1,3-dioxan-4-yl]-5-methoxy-7-oxooctanoate (CID 134878829) is [(1S)-1-naphthalen-2-ylethyl] (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,4S,6R)-6-(ethoxymethyl)-2-phenyl-1,3-dioxan-4-yl]-5-methoxy-7-oxooctanoate.
What is the SMILES notation for [(1S)-1-naphthalen-2-ylethyl] (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,4S,6R)-6-(ethoxymethyl)-2-phenyl-1,3-dioxan-4-yl]-5-methoxy-7-oxooctanoate?
The canonical SMILES for [(1S)-1-naphthalen-2-ylethyl] (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,4S,6R)-6-(ethoxymethyl)-2-phenyl-1,3-dioxan-4-yl]-5-methoxy-7-oxooctanoate is CCOC[C@H]1C[C@@H](CC(=O)C[C@H](C[C@@H](CC(=O)O[C@@H](C)c2ccc3ccccc3c2)O[Si](C)(C)C(C)(C)C)OC)O[C@@H](c2ccccc2)O1.
What is the InChIKey of [(1S)-1-naphthalen-2-ylethyl] (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,4S,6R)-6-(ethoxymethyl)-2-phenyl-1,3-dioxan-4-yl]-5-methoxy-7-oxooctanoate?
The InChIKey is UIKAUZJEYLTTTI-FVRZGJTASA-N. The full InChI is InChI=1S/C40H56O8Si/c1-9-44-27-37-25-35(46-39(47-37)30-16-11-10-12-17-30)23-33(41)22-34(43-6)24-36(48-49(7,8)40(3,4)5)26-38(42)45-28(2)31-20-19-29-15-13-14-18-32(29)21-31/h10-21,28,34-37,39H,9,22-27H2,1-8H3/t28-,34+,35+,36-,37+,39+/m0/s1.
What are the key properties of [(1S)-1-naphthalen-2-ylethyl] (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,4S,6R)-6-(ethoxymethyl)-2-phenyl-1,3-dioxan-4-yl]-5-methoxy-7-oxooctanoate?
[(1S)-1-naphthalen-2-ylethyl] (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,4S,6R)-6-(ethoxymethyl)-2-phenyl-1,3-dioxan-4-yl]-5-methoxy-7-oxooctanoate has a molecular weight of 692.97 g/mol, XLogP of 8.89, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-naphthalen-2-ylethyl] (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,4S,6R)-6-(ethoxymethyl)-2-phenyl-1,3-dioxan-4-yl]-5-methoxy-7-oxooctanoate is sourced from PubChem (CID 134878829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).