(3R,4R,5R,6R,9S)-1-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-5-(methoxymethoxy)-4,6-dimethylundec-10-en-3-ol

C22H46O5Si — CID 10811988

IUPAC(3R,4R,5R,6R,9S)-1-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-5-(methoxymethoxy)-4,6-dimethylundec-10-en-3-ol
SMILESC=C[C@H](CC[C@@H](C)[C@@H](OCOC)[C@H](C)[C@H](O)CCO[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C22H46O5Si/c1-11-19(25-8)13-12-17(2)21(26-16-24-7)18(3)20(23)14-15-27-28(9,10)22(4,5)6/h11,17-21,23H,1,12-16H2,2-10H3/t17-,18-,19-,20-,21-/m1/s1
InChIKeyDYLDTETVLBKBEE-PFAUGDHASA-N
MW418.69 g/mol
LogP5.00
Rot. Bonds15

About (3R,4R,5R,6R,9S)-1-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-5-(methoxymethoxy)-4,6-dimethylundec-10-en-3-ol

(3R,4R,5R,6R,9S)-1-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-5-(methoxymethoxy)-4,6-dimethylundec-10-en-3-ol (PubChem CID 10811988) has the molecular formula C22H46O5Si and a molecular weight of 418.69 g/mol. Its IUPAC name is (3R,4R,5R,6R,9S)-1-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-5-(methoxymethoxy)-4,6-dimethylundec-10-en-3-ol.

Molecular Properties

Compound Name(3R,4R,5R,6R,9S)-1-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-5-(methoxymethoxy)-4,6-dimethylundec-10-en-3-ol
PubChem CID10811988
Molecular FormulaC22H46O5Si
Molecular Weight418.69 g/mol
Exact Mass418.31
IUPAC Name(3R,4R,5R,6R,9S)-1-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-5-(methoxymethoxy)-4,6-dimethylundec-10-en-3-ol
SMILESC=C[C@H](CC[C@@H](C)[C@@H](OCOC)[C@H](C)[C@H](O)CCO[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C22H46O5Si/c1-11-19(25-8)13-12-17(2)21(26-16-24-7)18(3)20(23)14-15-27-28(9,10)22(4,5)6/h11,17-21,23H,1,12-16H2,2-10H3/t17-,18-,19-,20-,21-/m1/s1
InChIKeyDYLDTETVLBKBEE-PFAUGDHASA-N
XLogP5.00
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.69
LogP ≤ 55.00
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,3R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxan-2-yl]-2-ethenyloxolan-3-ol
CID 11268781
[(3R,6S,7R,9S,11S)-11-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxy-3-[(3R)-hexa-1,5-dien-3-yl]oxy-9-(methoxymethoxy)-6-methyltetradeca-1,13-dien-7-yl]oxy-trimethylsilane
CID 11700500
(3R,4R,5S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methyl-1-trimethylsilylnon-1-yn-5-ol
CID 16220681
(2S,3S,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-8-ene-1,3-diol
CID 24884890
(4R,6S,7S,9S)-10-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9-dimethyl-2-(trimethylsilylmethyl)dec-1-en-4-ol
CID 162404500
(2R,3S,4S,5S,6S)-2-(((tert-butyldimethylsilyl)oxy)methyl)-5-(((S)-1-cyclohexylallyl)oxy)-6-methoxytetrahydro-2H-pyran-3,4-diol
CID 166177094
(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2-prop-2-enyloct-7-yn-1-ol
CID 11222031
6-[4-[Tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-1-en-1-ol
CID 70432200
(1R,4R,5S,6R,7R)-4-(methoxymethoxy)-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-ol
CID 10359315
(E,4S,6S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-4,10,10-trimethoxy-3,9-dimethyldec-2-en-1-ol
CID 10363883
(3R,4S,7R)-7-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methyl-4-triethylsilyloxyoctan-2-ol
CID 10482385
(3R,4R,5R,6R,9S)-9-methoxy-5-(methoxymethoxy)-4,6-dimethylundec-10-ene-1,3-diol
CID 10614480

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6R,9S)-1-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-5-(methoxymethoxy)-4,6-dimethylundec-10-en-3-ol?
The IUPAC name of (3R,4R,5R,6R,9S)-1-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-5-(methoxymethoxy)-4,6-dimethylundec-10-en-3-ol (CID 10811988) is (3R,4R,5R,6R,9S)-1-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-5-(methoxymethoxy)-4,6-dimethylundec-10-en-3-ol.
What is the SMILES notation for (3R,4R,5R,6R,9S)-1-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-5-(methoxymethoxy)-4,6-dimethylundec-10-en-3-ol?
The canonical SMILES for (3R,4R,5R,6R,9S)-1-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-5-(methoxymethoxy)-4,6-dimethylundec-10-en-3-ol is C=C[C@H](CC[C@@H](C)[C@@H](OCOC)[C@H](C)[C@H](O)CCO[Si](C)(C)C(C)(C)C)OC.
What is the InChIKey of (3R,4R,5R,6R,9S)-1-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-5-(methoxymethoxy)-4,6-dimethylundec-10-en-3-ol?
The InChIKey is DYLDTETVLBKBEE-PFAUGDHASA-N. The full InChI is InChI=1S/C22H46O5Si/c1-11-19(25-8)13-12-17(2)21(26-16-24-7)18(3)20(23)14-15-27-28(9,10)22(4,5)6/h11,17-21,23H,1,12-16H2,2-10H3/t17-,18-,19-,20-,21-/m1/s1.
What are the key properties of (3R,4R,5R,6R,9S)-1-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-5-(methoxymethoxy)-4,6-dimethylundec-10-en-3-ol?
(3R,4R,5R,6R,9S)-1-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-5-(methoxymethoxy)-4,6-dimethylundec-10-en-3-ol has a molecular weight of 418.69 g/mol, XLogP of 5.00, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6R,9S)-1-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-5-(methoxymethoxy)-4,6-dimethylundec-10-en-3-ol is sourced from PubChem (CID 10811988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).