ethyl (5S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-6-methyl-3-oxonon-8-enoate

C20H38O6Si — CID 71732318

IUPACethyl (5S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-6-methyl-3-oxonon-8-enoate
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CC(=O)CC(=O)OCC)OCOC
InChIInChI=1S/C20H38O6Si/c1-10-17(26-27(8,9)20(4,5)6)15(3)18(25-14-23-7)12-16(21)13-19(22)24-11-2/h10,15,17-18H,1,11-14H2,2-9H3/t15-,17-,18-/m0/s1
InChIKeyAMVOHGAUYYRZCY-SZMVWBNQSA-N
MW402.60 g/mol
LogP4.10
Rot. Bonds13

About ethyl (5S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-6-methyl-3-oxonon-8-enoate

ethyl (5S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-6-methyl-3-oxonon-8-enoate (PubChem CID 71732318) has the molecular formula C20H38O6Si and a molecular weight of 402.60 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-6-methyl-3-oxonon-8-enoate.

Molecular Properties

Compound Nameethyl (5S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-6-methyl-3-oxonon-8-enoate
PubChem CID71732318
Molecular FormulaC20H38O6Si
Molecular Weight402.60 g/mol
Exact Mass402.24
IUPAC Nameethyl (5S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-6-methyl-3-oxonon-8-enoate
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CC(=O)CC(=O)OCC)OCOC
InChIInChI=1S/C20H38O6Si/c1-10-17(26-27(8,9)20(4,5)6)15(3)18(25-14-23-7)12-16(21)13-19(22)24-11-2/h10,15,17-18H,1,11-14H2,2-9H3/t15-,17-,18-/m0/s1
InChIKeyAMVOHGAUYYRZCY-SZMVWBNQSA-N
XLogP4.10
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.60
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
(3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one
CID 11495287
ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-oxohept-6-enoate
CID 12003279
ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-5-methylidene-2-tri(propan-2-yl)silyloxyhept-6-enyl]oxolan-2-yl]acetate
CID 15953256
(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
CID 44254187
[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate
CID 56590301
ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-2-tri(propan-2-yl)silyloxypent-4-enyl]oxolan-2-yl]acetate
CID 102150065
methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate
CID 134970323
ethyl (5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxonon-8-enoate
CID 11015964
Ethyl 5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxonon-8-enoate
CID 11091763
methyl (5R)-2-hex-2-enyl-3-oxo-5-trimethylsilyloxyhexadecanoate
CID 175527408
methyl (5R,7R)-4-(2-ethoxy-2-trimethylsilyloxyethenylidene)-7-methyl-5-trimethylsilyloxydec-9-enoate
CID 10252824

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-6-methyl-3-oxonon-8-enoate?
The IUPAC name of ethyl (5S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-6-methyl-3-oxonon-8-enoate (CID 71732318) is ethyl (5S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-6-methyl-3-oxonon-8-enoate.
What is the SMILES notation for ethyl (5S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-6-methyl-3-oxonon-8-enoate?
The canonical SMILES for ethyl (5S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-6-methyl-3-oxonon-8-enoate is C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CC(=O)CC(=O)OCC)OCOC.
What is the InChIKey of ethyl (5S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-6-methyl-3-oxonon-8-enoate?
The InChIKey is AMVOHGAUYYRZCY-SZMVWBNQSA-N. The full InChI is InChI=1S/C20H38O6Si/c1-10-17(26-27(8,9)20(4,5)6)15(3)18(25-14-23-7)12-16(21)13-19(22)24-11-2/h10,15,17-18H,1,11-14H2,2-9H3/t15-,17-,18-/m0/s1.
What are the key properties of ethyl (5S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-6-methyl-3-oxonon-8-enoate?
ethyl (5S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-6-methyl-3-oxonon-8-enoate has a molecular weight of 402.60 g/mol, XLogP of 4.10, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-6-methyl-3-oxonon-8-enoate is sourced from PubChem (CID 71732318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).