[(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-5-oxodec-1-en-3-yl] propanoate

C23H42O4Si — CID 10319408

IUPAC[(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-5-oxodec-1-en-3-yl] propanoate
SMILESC=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)[C@@H](OC(=O)CC)C(=C)C
InChIInChI=1S/C23H42O4Si/c1-13-16(5)22(27-28(11,12)23(8,9)10)18(7)20(25)17(6)21(15(3)4)26-19(24)14-2/h17-18,21-22H,3,5,13-14H2,1-2,4,6-12H3/t17-,18+,21-,22+/m0/s1
InChIKeyVFLLKXDHPRQHMA-GKJHBJHPSA-N
MW410.67 g/mol
LogP6.08
Rot. Bonds11

About [(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-5-oxodec-1-en-3-yl] propanoate

[(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-5-oxodec-1-en-3-yl] propanoate (PubChem CID 10319408) has the molecular formula C23H42O4Si and a molecular weight of 410.67 g/mol. Its IUPAC name is [(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-5-oxodec-1-en-3-yl] propanoate.

Molecular Properties

Compound Name[(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-5-oxodec-1-en-3-yl] propanoate
PubChem CID10319408
Molecular FormulaC23H42O4Si
Molecular Weight410.67 g/mol
Exact Mass410.29
IUPAC Name[(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-5-oxodec-1-en-3-yl] propanoate
SMILESC=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)[C@@H](OC(=O)CC)C(=C)C
InChIInChI=1S/C23H42O4Si/c1-13-16(5)22(27-28(11,12)23(8,9)10)18(7)20(25)17(6)21(15(3)4)26-19(24)14-2/h17-18,21-22H,3,5,13-14H2,1-2,4,6-12H3/t17-,18+,21-,22+/m0/s1
InChIKeyVFLLKXDHPRQHMA-GKJHBJHPSA-N
XLogP6.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 56.08
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

[(2S,3S,4E,6R,7S,10R)-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
CID 89268790
(3R,4R,6S,7S)-2,4,6-trimethyl-8-methylidene-7-trimethylsilyloxy-3-[(E)-1-trimethylsilyloxyprop-1-enoxy]dec-1-en-5-one
CID 10026284
ethyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-3-oxodecanoate
CID 10904744
methyl (6S)-3-acetyloxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate
CID 10938588
tert-butyl (Z,4R,5S)-10-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-3-oxodec-8-enoate
CID 11604938
(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-3-[(E)-1-trimethylsilyloxyprop-1-enoxy]dec-1-en-5-one
CID 11755023
Tert-butyl 8-methyl-3-oxo-2-prop-2-enyl-5-triethylsilyloxynon-8-enoate
CID 12186052
tert-butyl (E,4R,5S)-10-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-3-oxodec-8-enoate
CID 101390959
5-O-ethyl 1-O,1-O-dimethyl 4-triethylsilyloxyhex-5-ene-1,1,5-tricarboxylate
CID 101457034
methyl 2-[(2R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate
CID 102132532
methyl 2-[(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate
CID 102132533
(14S)-14-methyl-12-methylidene-11-tri(propan-2-yl)silyloxy-oxacyclohexadecan-2-one
CID 177456760

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-5-oxodec-1-en-3-yl] propanoate?
The IUPAC name of [(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-5-oxodec-1-en-3-yl] propanoate (CID 10319408) is [(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-5-oxodec-1-en-3-yl] propanoate.
What is the SMILES notation for [(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-5-oxodec-1-en-3-yl] propanoate?
The canonical SMILES for [(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-5-oxodec-1-en-3-yl] propanoate is C=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)[C@@H](OC(=O)CC)C(=C)C.
What is the InChIKey of [(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-5-oxodec-1-en-3-yl] propanoate?
The InChIKey is VFLLKXDHPRQHMA-GKJHBJHPSA-N. The full InChI is InChI=1S/C23H42O4Si/c1-13-16(5)22(27-28(11,12)23(8,9)10)18(7)20(25)17(6)21(15(3)4)26-19(24)14-2/h17-18,21-22H,3,5,13-14H2,1-2,4,6-12H3/t17-,18+,21-,22+/m0/s1.
What are the key properties of [(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-5-oxodec-1-en-3-yl] propanoate?
[(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-5-oxodec-1-en-3-yl] propanoate has a molecular weight of 410.67 g/mol, XLogP of 6.08, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-5-oxodec-1-en-3-yl] propanoate is sourced from PubChem (CID 10319408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).