methyl (E,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-5-methyloct-3-enoate

C22H42O5Si — CID 134970684

IUPACmethyl (E,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-5-methyloct-3-enoate
SMILESCOC(=O)C/C=C/C(C)[C@H](O)[C@@H](C)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)OC[C@@H]1C
InChIInChI=1S/C22H42O5Si/c1-15(12-11-13-18(23)25-10)19(24)17(3)20-16(2)14-26-28(27-20,21(4,5)6)22(7,8)9/h11-12,15-17,19-20,24H,13-14H2,1-10H3/b12-11+/t15?,16-,17+,19-,20+/m0/s1
InChIKeyIQXACYKKKYVJRN-MOATWTMNSA-N
MW414.66 g/mol
LogP4.83
Rot. Bonds6

About methyl (E,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-5-methyloct-3-enoate

methyl (E,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-5-methyloct-3-enoate (PubChem CID 134970684) has the molecular formula C22H42O5Si and a molecular weight of 414.66 g/mol. Its IUPAC name is methyl (E,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-5-methyloct-3-enoate.

Molecular Properties

Compound Namemethyl (E,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-5-methyloct-3-enoate
PubChem CID134970684
Molecular FormulaC22H42O5Si
Molecular Weight414.66 g/mol
Exact Mass414.28
IUPAC Namemethyl (E,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-5-methyloct-3-enoate
SMILESCOC(=O)C/C=C/C(C)[C@H](O)[C@@H](C)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)OC[C@@H]1C
InChIInChI=1S/C22H42O5Si/c1-15(12-11-13-18(23)25-10)19(24)17(3)20-16(2)14-26-28(27-20,21(4,5)6)22(7,8)9/h11-12,15-17,19-20,24H,13-14H2,1-10H3/b12-11+/t15?,16-,17+,19-,20+/m0/s1
InChIKeyIQXACYKKKYVJRN-MOATWTMNSA-N
XLogP4.83
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.66
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-5-methyloct-3-enoate with MolForge

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Launch Full Analysis

Related Compounds

(6S,7S,9E,12R)-12-[(E,2S,6R)-6-[(4R,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-4-methylhept-4-en-2-yl]-6-hydroxy-7,9-dimethyl-1-oxacyclododec-9-en-2-one
CID 56930011
methyl (Z)-4-[(4R,5S,6S)-2,2-ditert-butyl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pent-3-enoate
CID 134846994
(4R,6E,8R,9S,10S,12R,16Z)-8-((tert-butyldimethylsilyl)oxy)-10,12-dihydroxy-6,9-dimethyloctadeca-6,16-dien-4-yl acetate
CID 163319754
(E,8S)-8-[(1R,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]-8-hydroxyoct-5-enoic acid
CID 10593437
[(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate
CID 10601001
[(E,3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate
CID 10766844
methyl (E,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5,7-dimethyldec-3-enoate
CID 10770099
[(2R,3S,4R)-5-hydroxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enyl] 2,2-dimethylpropanoate
CID 10812479
[(E,3R,4S,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-4,8-dimethyldodec-9-enyl] 2,2-dimethylpropanoate
CID 10814327
methyl (E,5R,6S,7R)-7-[(4S,5S,6R)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-2,2-di(propan-2-yl)-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5-methyloct-3-enoate
CID 10995508
methyl (E,5S,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-5-methyloct-3-enoate
CID 11058766
methyl (E,5S,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-4,5-dimethyloct-3-enoate
CID 11144432

Frequently Asked Questions

What is the IUPAC name of methyl (E,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-5-methyloct-3-enoate?
The IUPAC name of methyl (E,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-5-methyloct-3-enoate (CID 134970684) is methyl (E,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-5-methyloct-3-enoate.
What is the SMILES notation for methyl (E,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-5-methyloct-3-enoate?
The canonical SMILES for methyl (E,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-5-methyloct-3-enoate is COC(=O)C/C=C/C(C)[C@H](O)[C@@H](C)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)OC[C@@H]1C.
What is the InChIKey of methyl (E,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-5-methyloct-3-enoate?
The InChIKey is IQXACYKKKYVJRN-MOATWTMNSA-N. The full InChI is InChI=1S/C22H42O5Si/c1-15(12-11-13-18(23)25-10)19(24)17(3)20-16(2)14-26-28(27-20,21(4,5)6)22(7,8)9/h11-12,15-17,19-20,24H,13-14H2,1-10H3/b12-11+/t15?,16-,17+,19-,20+/m0/s1.
What are the key properties of methyl (E,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-5-methyloct-3-enoate?
methyl (E,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-5-methyloct-3-enoate has a molecular weight of 414.66 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-5-methyloct-3-enoate is sourced from PubChem (CID 134970684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).