(3R,4S,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4,13-bis(methoxymethoxy)pentadec-1-en-3-ol

C25H52O6Si — CID 155935159

IUPAC(3R,4S,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4,13-bis(methoxymethoxy)pentadec-1-en-3-ol
SMILESC=C[C@@H](O)[C@H](CCCCCCCC[C@H](OCOC)[C@@H](C)O[Si](C)(C)C(C)(C)C)OCOC
InChIInChI=1S/C25H52O6Si/c1-10-22(26)24(30-20-28-7)18-16-14-12-11-13-15-17-23(29-19-27-6)21(2)31-32(8,9)25(3,4)5/h10,21-24,26H,1,11-20H2,2-9H3/t21-,22-,23+,24+/m1/s1
InChIKeyXLGPJGZXHNNTIJ-LWSSLDFYSA-N
MW476.77 g/mol
LogP6.04
Rot. Bonds20

About (3R,4S,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4,13-bis(methoxymethoxy)pentadec-1-en-3-ol

(3R,4S,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4,13-bis(methoxymethoxy)pentadec-1-en-3-ol (PubChem CID 155935159) has the molecular formula C25H52O6Si and a molecular weight of 476.77 g/mol. Its IUPAC name is (3R,4S,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4,13-bis(methoxymethoxy)pentadec-1-en-3-ol.

Molecular Properties

Compound Name(3R,4S,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4,13-bis(methoxymethoxy)pentadec-1-en-3-ol
PubChem CID155935159
Molecular FormulaC25H52O6Si
Molecular Weight476.77 g/mol
Exact Mass476.35
IUPAC Name(3R,4S,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4,13-bis(methoxymethoxy)pentadec-1-en-3-ol
SMILESC=C[C@@H](O)[C@H](CCCCCCCC[C@H](OCOC)[C@@H](C)O[Si](C)(C)C(C)(C)C)OCOC
InChIInChI=1S/C25H52O6Si/c1-10-22(26)24(30-20-28-7)18-16-14-12-11-13-15-17-23(29-19-27-6)21(2)31-32(8,9)25(3,4)5/h10,21-24,26H,1,11-20H2,2-9H3/t21-,22-,23+,24+/m1/s1
InChIKeyXLGPJGZXHNNTIJ-LWSSLDFYSA-N
XLogP6.04
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.77
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

2-(tert-Butyl-dimethyl-silanyloxy)-7-methoxymethoxy-undec-4-en-6-ol (2)
CID 24864792
(4S,5S)-4-(methoxymethoxy)-5-tri(propan-2-yl)silyloxyhept-6-en-1-ol
CID 46850136
(3S,4S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)undec-1-en-4-ol
CID 56838093
1-[(4S,5S)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 134841869
1-[(4S,5R)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 134841998
(2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)hept-6-ene-2,3-diol
CID 135019078
(4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)dodec-1-en-4-ol
CID 138967169
(3S,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)hept-1-en-3-ol
CID 139252190
(3S,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)hept-1-en-3-ol
CID 139252209
2-(tert-Butyl-dimethyl-silanyloxy)-7-methoxymethoxy-undec-4-en-6-ol
CID 145927273
2-(tert-Butyl-dimethyl-silanyloxy)-dodeca-4,10-dien-6-ol
CID 145927284
2-(tert-Butyl-dimethyl-silanyloxy)-7-methoxymethoxy-11-methyl-dodeca-4,10-dien-6-ol
CID 145927286

Frequently Asked Questions

What is the IUPAC name of (3R,4S,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4,13-bis(methoxymethoxy)pentadec-1-en-3-ol?
The IUPAC name of (3R,4S,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4,13-bis(methoxymethoxy)pentadec-1-en-3-ol (CID 155935159) is (3R,4S,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4,13-bis(methoxymethoxy)pentadec-1-en-3-ol.
What is the SMILES notation for (3R,4S,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4,13-bis(methoxymethoxy)pentadec-1-en-3-ol?
The canonical SMILES for (3R,4S,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4,13-bis(methoxymethoxy)pentadec-1-en-3-ol is C=C[C@@H](O)[C@H](CCCCCCCC[C@H](OCOC)[C@@H](C)O[Si](C)(C)C(C)(C)C)OCOC.
What is the InChIKey of (3R,4S,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4,13-bis(methoxymethoxy)pentadec-1-en-3-ol?
The InChIKey is XLGPJGZXHNNTIJ-LWSSLDFYSA-N. The full InChI is InChI=1S/C25H52O6Si/c1-10-22(26)24(30-20-28-7)18-16-14-12-11-13-15-17-23(29-19-27-6)21(2)31-32(8,9)25(3,4)5/h10,21-24,26H,1,11-20H2,2-9H3/t21-,22-,23+,24+/m1/s1.
What are the key properties of (3R,4S,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4,13-bis(methoxymethoxy)pentadec-1-en-3-ol?
(3R,4S,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4,13-bis(methoxymethoxy)pentadec-1-en-3-ol has a molecular weight of 476.77 g/mol, XLogP of 6.04, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4,13-bis(methoxymethoxy)pentadec-1-en-3-ol is sourced from PubChem (CID 155935159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).