methyl (3S,5R,6R)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyheptanoate

C17H36O5Si — CID 134930705

IUPACmethyl (3S,5R,6R)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyheptanoate
SMILESCOC(=O)C[C@@H](O)C[C@@H](O)[C@@H](C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C17H36O5Si/c1-11(2)23(12(3)4,13(5)6)22-14(7)16(19)9-15(18)10-17(20)21-8/h11-16,18-19H,9-10H2,1-8H3/t14-,15+,16-/m1/s1
InChIKeyKMZFLYZZRWJVHS-OWCLPIDISA-N
MW348.56 g/mol
LogP3.24
Rot. Bonds10

About methyl (3S,5R,6R)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyheptanoate

methyl (3S,5R,6R)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyheptanoate (PubChem CID 134930705) has the molecular formula C17H36O5Si and a molecular weight of 348.56 g/mol. Its IUPAC name is methyl (3S,5R,6R)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyheptanoate.

Molecular Properties

Compound Namemethyl (3S,5R,6R)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyheptanoate
PubChem CID134930705
Molecular FormulaC17H36O5Si
Molecular Weight348.56 g/mol
Exact Mass348.23
IUPAC Namemethyl (3S,5R,6R)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyheptanoate
SMILESCOC(=O)C[C@@H](O)C[C@@H](O)[C@@H](C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C17H36O5Si/c1-11(2)23(12(3)4,13(5)6)22-14(7)16(19)9-15(18)10-17(20)21-8/h11-16,18-19H,9-10H2,1-8H3/t14-,15+,16-/m1/s1
InChIKeyKMZFLYZZRWJVHS-OWCLPIDISA-N
XLogP3.24
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S, 6R) Methyl 5,6-di(tert-butyldimethylsiloxy)-7-hydroxyheptanoate
CID 86598272
ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
CID 11174970
tert-butyl (3R,5S)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyhexanoate
CID 11485711
diethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate
CID 14737948
dimethyl (5R,9S)-5,9-dihydroxy-3,11-dioxo-7-tri(propan-2-yl)silyloxytridecanedioate
CID 15162943
ethyl (2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyoctanoate
CID 23642893
methyl (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5-methoxyhexanoate
CID 72945079
Methyl (2rs,3rs,5s)-5-[t-butyl(dimethyl)-silyloxy]-2-hexyl-3-hydroxydecanoate
CID 129750031
Methyl (2rs,3rs,5s)-5-{[t-butyl(dimethyl)-silyl]oxy}-2-hexyl-3-hydroxyhexadecanoate
CID 129758874
(2r,3s,6s)-Ethyl 6-(t-butyldimethylsilyloxy)-2,3-dihydroxyheptanoate
CID 129843402
tert-butyl (3R,5S)-3,5-dihydroxy-5-[(2S,3R)-3-trimethylsilyloxiran-2-yl]pentanoate
CID 134879057
methyl (5R,6R)-5-hydroxy-3-oxo-6-tri(propan-2-yl)silyloxyheptanoate
CID 134880975

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R,6R)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyheptanoate?
The IUPAC name of methyl (3S,5R,6R)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyheptanoate (CID 134930705) is methyl (3S,5R,6R)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyheptanoate.
What is the SMILES notation for methyl (3S,5R,6R)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyheptanoate?
The canonical SMILES for methyl (3S,5R,6R)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyheptanoate is COC(=O)C[C@@H](O)C[C@@H](O)[C@@H](C)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of methyl (3S,5R,6R)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyheptanoate?
The InChIKey is KMZFLYZZRWJVHS-OWCLPIDISA-N. The full InChI is InChI=1S/C17H36O5Si/c1-11(2)23(12(3)4,13(5)6)22-14(7)16(19)9-15(18)10-17(20)21-8/h11-16,18-19H,9-10H2,1-8H3/t14-,15+,16-/m1/s1.
What are the key properties of methyl (3S,5R,6R)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyheptanoate?
methyl (3S,5R,6R)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyheptanoate has a molecular weight of 348.56 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R,6R)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyheptanoate is sourced from PubChem (CID 134930705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).