(4S,7E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,8-trimethyl-6-methylideneundeca-1,7-dien-3-ol

C21H40O2Si — CID 10545961

IUPAC(4S,7E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,8-trimethyl-6-methylideneundeca-1,7-dien-3-ol
SMILESC=C(/C=C(\C)[C@@H](CC)O[Si](C)(C)C(C)(C)C)C[C@H](C)C(O)C(=C)C
InChIInChI=1S/C21H40O2Si/c1-12-19(23-24(10,11)21(7,8)9)17(5)13-16(4)14-18(6)20(22)15(2)3/h13,18-20,22H,2,4,12,14H2,1,3,5-11H3/b17-13+/t18-,19+,20?/m0/s1
InChIKeyDCLJABKNMOSOFG-IRKVIEMDSA-N
MW352.64 g/mol
LogP6.25
Rot. Bonds9

About (4S,7E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,8-trimethyl-6-methylideneundeca-1,7-dien-3-ol

(4S,7E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,8-trimethyl-6-methylideneundeca-1,7-dien-3-ol (PubChem CID 10545961) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is (4S,7E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,8-trimethyl-6-methylideneundeca-1,7-dien-3-ol.

Molecular Properties

Compound Name(4S,7E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,8-trimethyl-6-methylideneundeca-1,7-dien-3-ol
PubChem CID10545961
Molecular FormulaC21H40O2Si
Molecular Weight352.64 g/mol
Exact Mass352.28
IUPAC Name(4S,7E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,8-trimethyl-6-methylideneundeca-1,7-dien-3-ol
SMILESC=C(/C=C(\C)[C@@H](CC)O[Si](C)(C)C(C)(C)C)C[C@H](C)C(O)C(=C)C
InChIInChI=1S/C21H40O2Si/c1-12-19(23-24(10,11)21(7,8)9)17(5)13-16(4)14-18(6)20(22)15(2)3/h13,18-20,22H,2,4,12,14H2,1,3,5-11H3/b17-13+/t18-,19+,20?/m0/s1
InChIKeyDCLJABKNMOSOFG-IRKVIEMDSA-N
XLogP6.25
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.64
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2Z,4E,8R,9E,12E)-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,9,12-tetraene-1,8-diol
CID 14137998
(1E,3R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-ol
CID 134953226
(Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-en-1-ol
CID 10693252
(1R,4R)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-ol
CID 11255806
(4E,6S,7Z)-1-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnona-4,7-dien-3-ol
CID 11381004
(5S,6S,7E,9E)-5,7,9-trimethyl-6-triethylsilyloxyundeca-7,9-dien-4-ol
CID 11416545
(1S,4S)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-ol
CID 11782315
(1E,3S,4S,7Z)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-cyclohexyl-4-methyldeca-1,7-dien-3-ol
CID 14447627
(E,2R,5R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-3-ene-1,5-diol
CID 14525995
3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol
CID 15489656
(3R,4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-ol
CID 23726370
(1R,5S)-2-methyl-5-(2-triethylsilyloxypropan-2-yl)cyclohex-2-en-1-ol
CID 24755010

Frequently Asked Questions

What is the IUPAC name of (4S,7E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,8-trimethyl-6-methylideneundeca-1,7-dien-3-ol?
The IUPAC name of (4S,7E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,8-trimethyl-6-methylideneundeca-1,7-dien-3-ol (CID 10545961) is (4S,7E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,8-trimethyl-6-methylideneundeca-1,7-dien-3-ol.
What is the SMILES notation for (4S,7E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,8-trimethyl-6-methylideneundeca-1,7-dien-3-ol?
The canonical SMILES for (4S,7E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,8-trimethyl-6-methylideneundeca-1,7-dien-3-ol is C=C(/C=C(\C)[C@@H](CC)O[Si](C)(C)C(C)(C)C)C[C@H](C)C(O)C(=C)C.
What is the InChIKey of (4S,7E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,8-trimethyl-6-methylideneundeca-1,7-dien-3-ol?
The InChIKey is DCLJABKNMOSOFG-IRKVIEMDSA-N. The full InChI is InChI=1S/C21H40O2Si/c1-12-19(23-24(10,11)21(7,8)9)17(5)13-16(4)14-18(6)20(22)15(2)3/h13,18-20,22H,2,4,12,14H2,1,3,5-11H3/b17-13+/t18-,19+,20?/m0/s1.
What are the key properties of (4S,7E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,8-trimethyl-6-methylideneundeca-1,7-dien-3-ol?
(4S,7E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,8-trimethyl-6-methylideneundeca-1,7-dien-3-ol has a molecular weight of 352.64 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,8-trimethyl-6-methylideneundeca-1,7-dien-3-ol is sourced from PubChem (CID 10545961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).