1-[(2S,4R,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]propan-2-one

C27H52O8Si — CID 56946987

IUPAC1-[(2S,4R,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]propan-2-one
SMILESCOCO[C@@H](C/C=C/[C@@H]1C[C@H](CC(C)=O)O[C@H](C)O1)C[C@H](C[C@@H](C)OCOC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O8Si/c1-20(28)14-25-17-24(33-22(3)34-25)13-11-12-23(32-19-30-8)16-26(15-21(2)31-18-29-7)35-36(9,10)27(4,5)6/h11,13,21-26H,12,14-19H2,1-10H3/b13-11+/t21-,22-,23+,24-,25+,26+/m1/s1
InChIKeyWEUDJIHCORYWIX-CNINBBRCSA-N
MW532.79 g/mol
LogP5.60
Rot. Bonds17

About 1-[(2S,4R,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]propan-2-one

1-[(2S,4R,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]propan-2-one (PubChem CID 56946987) has the molecular formula C27H52O8Si and a molecular weight of 532.79 g/mol. Its IUPAC name is 1-[(2S,4R,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S,4R,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]propan-2-one
PubChem CID56946987
Molecular FormulaC27H52O8Si
Molecular Weight532.79 g/mol
Exact Mass532.34
IUPAC Name1-[(2S,4R,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]propan-2-one
SMILESCOCO[C@@H](C/C=C/[C@@H]1C[C@H](CC(C)=O)O[C@H](C)O1)C[C@H](C[C@@H](C)OCOC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O8Si/c1-20(28)14-25-17-24(33-22(3)34-25)13-11-12-23(32-19-30-8)16-26(15-21(2)31-18-29-7)35-36(9,10)27(4,5)6/h11,13,21-26H,12,14-19H2,1-10H3/b13-11+/t21-,22-,23+,24-,25+,26+/m1/s1
InChIKeyWEUDJIHCORYWIX-CNINBBRCSA-N
XLogP5.60
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.79
LogP ≤ 55.60
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(2S,4R,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]propan-2-one with MolForge

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Related Compounds

1-[(4S,6R)-6-[(E,3S,4S)-3,5-dimethyl-4-trimethylsilyloxyhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one
CID 134939871
(2R,6R,8R)-2,8-dimethyl-4-tri(propan-2-yl)silyloxy-1,7-dioxaspiro[5.5]undec-3-en-10-one
CID 10714090
butyl 2-[(4R,6R)-6-[(1E,3E,8R)-8-[tert-butyl(dimethyl)silyl]oxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 10863808
ethyl (E,5S,7R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-5-(methoxymethoxy)-11-oxoundec-2-enoate
CID 24812898
(Z,2R,3S,4S,7S)-8-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-3,7-bis(methoxymethoxy)-2,4-dimethyloct-5-enal
CID 24860181
methyl 2-[(2R,4S,6S)-6-[(E,2S)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate
CID 24862398
(2E,4Z,7S,12E,17R)-17-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-1-(oxan-2-yloxy)octadeca-2,4,12-trien-9-one
CID 25098863
(6Z,12R)-4-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-12-methyl-1-oxacyclododec-6-en-2-one
CID 177499032

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]propan-2-one?
The IUPAC name of 1-[(2S,4R,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]propan-2-one (CID 56946987) is 1-[(2S,4R,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]propan-2-one.
What is the SMILES notation for 1-[(2S,4R,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]propan-2-one?
The canonical SMILES for 1-[(2S,4R,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]propan-2-one is COCO[C@@H](C/C=C/[C@@H]1C[C@H](CC(C)=O)O[C@H](C)O1)C[C@H](C[C@@H](C)OCOC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(2S,4R,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]propan-2-one?
The InChIKey is WEUDJIHCORYWIX-CNINBBRCSA-N. The full InChI is InChI=1S/C27H52O8Si/c1-20(28)14-25-17-24(33-22(3)34-25)13-11-12-23(32-19-30-8)16-26(15-21(2)31-18-29-7)35-36(9,10)27(4,5)6/h11,13,21-26H,12,14-19H2,1-10H3/b13-11+/t21-,22-,23+,24-,25+,26+/m1/s1.
What are the key properties of 1-[(2S,4R,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]propan-2-one?
1-[(2S,4R,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]propan-2-one has a molecular weight of 532.79 g/mol, XLogP of 5.60, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]propan-2-one is sourced from PubChem (CID 56946987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).