methyl (3S,6S)-3-hydroxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate

C20H40O4Si — CID 102092858

IUPACmethyl (3S,6S)-3-hydroxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate
SMILESC=C(C(=O)OC)[C@@H](O)CC[C@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C20H40O4Si/c1-14(2)25(15(3)4,16(5)6)24-13-12-17(7)10-11-19(21)18(8)20(22)23-9/h14-17,19,21H,8,10-13H2,1-7,9H3/t17-,19-/m0/s1
InChIKeyWBZGEXCHOZPTBJ-HKUYNNGSSA-N
MW372.62 g/mol
LogP5.07
Rot. Bonds12

About methyl (3S,6S)-3-hydroxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate

methyl (3S,6S)-3-hydroxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate (PubChem CID 102092858) has the molecular formula C20H40O4Si and a molecular weight of 372.62 g/mol. Its IUPAC name is methyl (3S,6S)-3-hydroxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate.

Molecular Properties

Compound Namemethyl (3S,6S)-3-hydroxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate
PubChem CID102092858
Molecular FormulaC20H40O4Si
Molecular Weight372.62 g/mol
Exact Mass372.27
IUPAC Namemethyl (3S,6S)-3-hydroxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate
SMILESC=C(C(=O)OC)[C@@H](O)CC[C@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C20H40O4Si/c1-14(2)25(15(3)4,16(5)6)24-13-12-17(7)10-11-19(21)18(8)20(22)23-9/h14-17,19,21H,8,10-13H2,1-7,9H3/t17-,19-/m0/s1
InChIKeyWBZGEXCHOZPTBJ-HKUYNNGSSA-N
XLogP5.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.62
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methyl-2-methylideneheptanoate
CID 101488292
methyl 2-[(2S,5S)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]oxolan-2-yl]prop-2-enoate
CID 134901734
methyl 2-[(2S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]oxolan-2-yl]prop-2-enoate
CID 134902088
Ethyl 6-hydroxy-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate
CID 15254806
Methyl 3-hydroxy-4,6-dimethyl-2-methylideneheptanoate
CID 59127828
3-(2-Carboxyprop-2-enoxy)-5-ethyl-3-(2-ethylhexyl)-2-methylidenenonanoic acid
CID 87077014
Ethyl 4-ethyl-3-hydroxy-2-methylideneoctanoate
CID 87775256
Methyl 4-ethyl-3-hydroxy-2-methylideneoctanoate
CID 87776681
Propyl 4-ethyl-3-hydroxy-2-methylideneoctanoate
CID 87776726
Propan-2-yl 4-ethyl-3-hydroxy-2-methylideneoctanoate
CID 87785868
2-Ethylhexyl 4-ethyl-3-hydroxy-2-methylideneoctanoate
CID 87793858
2-Methylbutyl 3,10-dihydroxy-2-methylidenedecanoate
CID 88027787

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S)-3-hydroxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate?
The IUPAC name of methyl (3S,6S)-3-hydroxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate (CID 102092858) is methyl (3S,6S)-3-hydroxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate.
What is the SMILES notation for methyl (3S,6S)-3-hydroxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate?
The canonical SMILES for methyl (3S,6S)-3-hydroxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate is C=C(C(=O)OC)[C@@H](O)CC[C@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of methyl (3S,6S)-3-hydroxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate?
The InChIKey is WBZGEXCHOZPTBJ-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H40O4Si/c1-14(2)25(15(3)4,16(5)6)24-13-12-17(7)10-11-19(21)18(8)20(22)23-9/h14-17,19,21H,8,10-13H2,1-7,9H3/t17-,19-/m0/s1.
What are the key properties of methyl (3S,6S)-3-hydroxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate?
methyl (3S,6S)-3-hydroxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate has a molecular weight of 372.62 g/mol, XLogP of 5.07, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S)-3-hydroxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate is sourced from PubChem (CID 102092858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).