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

C20H38O4Si — CID 134939871

IUPAC1-[(4S,6R)-6-[(E,3S,4S)-3,5-dimethyl-4-trimethylsilyloxyhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one
SMILESCC(=O)C[C@@H]1C[C@H](/C=C/[C@H](C)[C@@H](O[Si](C)(C)C)C(C)C)OC(C)(C)O1
InChIInChI=1S/C20H38O4Si/c1-14(2)19(24-25(7,8)9)15(3)10-11-17-13-18(12-16(4)21)23-20(5,6)22-17/h10-11,14-15,17-19H,12-13H2,1-9H3/b11-10+/t15-,17-,18+,19-/m0/s1
InChIKeyYWBDLYGNFJRTGD-VNNJKJODSA-N
MW370.61 g/mol
LogP4.94
Rot. Bonds8

About 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

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 (PubChem CID 134939871) has the molecular formula C20H38O4Si and a molecular weight of 370.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(4S,6R)-6-[(E,3S,4S)-3,5-dimethyl-4-trimethylsilyloxyhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one
PubChem CID134939871
Molecular FormulaC20H38O4Si
Molecular Weight370.61 g/mol
Exact Mass370.25
IUPAC Name1-[(4S,6R)-6-[(E,3S,4S)-3,5-dimethyl-4-trimethylsilyloxyhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one
SMILESCC(=O)C[C@@H]1C[C@H](/C=C/[C@H](C)[C@@H](O[Si](C)(C)C)C(C)C)OC(C)(C)O1
InChIInChI=1S/C20H38O4Si/c1-14(2)19(24-25(7,8)9)15(3)10-11-17-13-18(12-16(4)21)23-20(5,6)22-17/h10-11,14-15,17-19H,12-13H2,1-9H3/b11-10+/t15-,17-,18+,19-/m0/s1
InChIKeyYWBDLYGNFJRTGD-VNNJKJODSA-N
XLogP4.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.61
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,6S,7E,10S,12S,14R)-12-(tert-Butyldimethylsilyloxy)-10,14-di(methoxymethoxy)-4,6-[(S)-methylmethylene-dioxy]-7-pentadecen-2-one
CID 56946987
2-[(4S,5S,6R)-6-[(1E,5E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhepta-1,5-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 134922655
(3R,4S,5S,6S)-6-[(Z)-but-1-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one
CID 59891837
(3R,4S,5S,6S)-6-but-1-enyl-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one
CID 91504344
(4R,5S,6S,7S)-4-(methoxymethoxy)-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-one
CID 10245976
(2R)-2-[(4S,6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]propanal
CID 10595367
(2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanal
CID 11091894
(4R,6R)-4-methoxy-6-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]oxan-2-one
CID 11846597
1-[(4S,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one
CID 16059181
ethyl (2E,4E,6S)-6-[(4S,5R,6R)-6-[(Z,2S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-oxooct-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate
CID 24885705

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C[C@@H]1C[C@H](/C=C/[C@H](C)[C@@H](O[Si](C)(C)C)C(C)C)OC(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is YWBDLYGNFJRTGD-VNNJKJODSA-N. The full InChI is InChI=1S/C20H38O4Si/c1-14(2)19(24-25(7,8)9)15(3)10-11-17-13-18(12-16(4)21)23-20(5,6)22-17/h10-11,14-15,17-19H,12-13H2,1-9H3/b11-10+/t15-,17-,18+,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 370.61 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134939871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).