(2S,3R,4R,5S,6S,7Z)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6-trimethyldeca-7,9-dien-5-ol

C21H42O4Si — CID 11383619

IUPAC(2S,3R,4R,5S,6S,7Z)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6-trimethyldeca-7,9-dien-5-ol
SMILESC=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](OCOC)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O4Si/c1-11-12-13-16(2)19(22)18(4)20(24-15-23-8)17(3)14-25-26(9,10)21(5,6)7/h11-13,16-20,22H,1,14-15H2,2-10H3/b13-12-/t16-,17-,18+,19-,20+/m0/s1
InChIKeyQLBVTXOWRVBIFE-MMXIRADESA-N
MW386.65 g/mol
LogP5.01
Rot. Bonds12

About (2S,3R,4R,5S,6S,7Z)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6-trimethyldeca-7,9-dien-5-ol

(2S,3R,4R,5S,6S,7Z)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6-trimethyldeca-7,9-dien-5-ol (PubChem CID 11383619) has the molecular formula C21H42O4Si and a molecular weight of 386.65 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S,7Z)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6-trimethyldeca-7,9-dien-5-ol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S,7Z)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6-trimethyldeca-7,9-dien-5-ol
PubChem CID11383619
Molecular FormulaC21H42O4Si
Molecular Weight386.65 g/mol
Exact Mass386.29
IUPAC Name(2S,3R,4R,5S,6S,7Z)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6-trimethyldeca-7,9-dien-5-ol
SMILESC=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](OCOC)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O4Si/c1-11-12-13-16(2)19(22)18(4)20(24-15-23-8)17(3)14-25-26(9,10)21(5,6)7/h11-13,16-20,22H,1,14-15H2,2-10H3/b13-12-/t16-,17-,18+,19-,20+/m0/s1
InChIKeyQLBVTXOWRVBIFE-MMXIRADESA-N
XLogP5.01
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.65
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z,1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-en-1-ol
CID 12158800
4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-yn-1-ol
CID 134866331
(2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-3,6-dihydro-2H-pyran-6-ol
CID 134939960
(1S,7S,8S,8aR)-8-[2-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
CID 134976650
(1R,7R,8R,8aS)-8-[2-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
CID 134978486
(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2-prop-2-enyloct-7-yn-1-ol
CID 11222031
(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dien-1-ol
CID 58346380
(Z)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10-pentamethyltridec-11-ene-1,9-diol
CID 58762102
(Z,2S,3R,4S,8S,9R,10R)-9-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,4S,5S)-2,5-dimethyl-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2,4,6,8-tetramethylundec-5-en-1-ol
CID 59678389
(3S,4R,5R,6S)-5-[butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-7-ene-1,3-diol
CID 140431097
(E,3S,5R)-5-(methoxymethoxy)-4,4-dimethyl-3-triethylsilyloxynon-7-en-1-ol
CID 163238483
(E,3S,5S)-5-(methoxymethoxy)-4,4-dimethyl-3-triethylsilyloxynon-7-en-1-ol
CID 163238491

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S,7Z)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6-trimethyldeca-7,9-dien-5-ol?
The IUPAC name of (2S,3R,4R,5S,6S,7Z)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6-trimethyldeca-7,9-dien-5-ol (CID 11383619) is (2S,3R,4R,5S,6S,7Z)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6-trimethyldeca-7,9-dien-5-ol.
What is the SMILES notation for (2S,3R,4R,5S,6S,7Z)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6-trimethyldeca-7,9-dien-5-ol?
The canonical SMILES for (2S,3R,4R,5S,6S,7Z)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6-trimethyldeca-7,9-dien-5-ol is C=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](OCOC)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3R,4R,5S,6S,7Z)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6-trimethyldeca-7,9-dien-5-ol?
The InChIKey is QLBVTXOWRVBIFE-MMXIRADESA-N. The full InChI is InChI=1S/C21H42O4Si/c1-11-12-13-16(2)19(22)18(4)20(24-15-23-8)17(3)14-25-26(9,10)21(5,6)7/h11-13,16-20,22H,1,14-15H2,2-10H3/b13-12-/t16-,17-,18+,19-,20+/m0/s1.
What are the key properties of (2S,3R,4R,5S,6S,7Z)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6-trimethyldeca-7,9-dien-5-ol?
(2S,3R,4R,5S,6S,7Z)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6-trimethyldeca-7,9-dien-5-ol has a molecular weight of 386.65 g/mol, XLogP of 5.01, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S,7Z)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6-trimethyldeca-7,9-dien-5-ol is sourced from PubChem (CID 11383619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).