(2E,4S,5R,7E)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)nona-2,7-dien-4-ol

C23H48O5Si2 — CID 10575966

IUPAC(2E,4S,5R,7E)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)nona-2,7-dien-4-ol
SMILESCOCO[C@H](C/C=C/CO[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H48O5Si2/c1-22(2,3)29(8,9)27-17-13-12-16-21(26-19-25-7)20(24)15-14-18-28-30(10,11)23(4,5)6/h12-15,20-21,24H,16-19H2,1-11H3/b13-12+,15-14+/t20-,21+/m0/s1
InChIKeyWXZOYUHPXKQURG-SFTUGDBKSA-N
MW460.80 g/mol
LogP5.88
Rot. Bonds13

About (2E,4S,5R,7E)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)nona-2,7-dien-4-ol

(2E,4S,5R,7E)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)nona-2,7-dien-4-ol (PubChem CID 10575966) has the molecular formula C23H48O5Si2 and a molecular weight of 460.80 g/mol. Its IUPAC name is (2E,4S,5R,7E)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)nona-2,7-dien-4-ol.

Molecular Properties

Compound Name(2E,4S,5R,7E)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)nona-2,7-dien-4-ol
PubChem CID10575966
Molecular FormulaC23H48O5Si2
Molecular Weight460.80 g/mol
Exact Mass460.30
IUPAC Name(2E,4S,5R,7E)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)nona-2,7-dien-4-ol
SMILESCOCO[C@H](C/C=C/CO[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H48O5Si2/c1-22(2,3)29(8,9)27-17-13-12-16-21(26-19-25-7)20(24)15-14-18-28-30(10,11)23(4,5)6/h12-15,20-21,24H,16-19H2,1-11H3/b13-12+,15-14+/t20-,21+/m0/s1
InChIKeyWXZOYUHPXKQURG-SFTUGDBKSA-N
XLogP5.88
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.80
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(2R,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-ol
CID 11748235
2-(tert-Butyl-dimethyl-silanyloxy)-7-methoxymethoxy-undec-4-en-6-ol (2)
CID 24864792
(2E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)nona-2,8-dien-1-ol
CID 46197055
(2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trien-1-ol
CID 46197056
(1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-ol
CID 134836901
(E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)hept-2-en-1-ol
CID 134842571
(E,2S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)hex-4-en-1-ol
CID 134863284
(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3-trimethylsilylhex-1-en-3-ol
CID 134901054
(3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-3-trimethylsilylhex-1-en-3-ol
CID 134901055
(4R,5E,7S)-7-(methoxymethoxy)-7-methyl-8-tri(propan-2-yl)silyloxyocta-1,5-dien-4-ol
CID 134939182
(2E,4R,5R,7E,9E,13S,14S)-13-(methoxymethoxy)-2,4,7-trimethyl-14-tri(propan-2-yl)silyloxyhexadeca-2,7,9,15-tetraene-1,5-diol
CID 139252214
(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxolan-2-yl)hept-4-en-1-ol
CID 139252506

Frequently Asked Questions

What is the IUPAC name of (2E,4S,5R,7E)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)nona-2,7-dien-4-ol?
The IUPAC name of (2E,4S,5R,7E)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)nona-2,7-dien-4-ol (CID 10575966) is (2E,4S,5R,7E)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)nona-2,7-dien-4-ol.
What is the SMILES notation for (2E,4S,5R,7E)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)nona-2,7-dien-4-ol?
The canonical SMILES for (2E,4S,5R,7E)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)nona-2,7-dien-4-ol is COCO[C@H](C/C=C/CO[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C/CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E,4S,5R,7E)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)nona-2,7-dien-4-ol?
The InChIKey is WXZOYUHPXKQURG-SFTUGDBKSA-N. The full InChI is InChI=1S/C23H48O5Si2/c1-22(2,3)29(8,9)27-17-13-12-16-21(26-19-25-7)20(24)15-14-18-28-30(10,11)23(4,5)6/h12-15,20-21,24H,16-19H2,1-11H3/b13-12+,15-14+/t20-,21+/m0/s1.
What are the key properties of (2E,4S,5R,7E)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)nona-2,7-dien-4-ol?
(2E,4S,5R,7E)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)nona-2,7-dien-4-ol has a molecular weight of 460.80 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S,5R,7E)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)nona-2,7-dien-4-ol is sourced from PubChem (CID 10575966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).