methyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]-7-hydroxyheptanoate

C27H48O6Si — CID 57164428

IUPACmethyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]-7-hydroxyheptanoate
SMILESCCCCCC(C=CC1C(=O)C(C(O)CCCCCC(=O)OC)C2OC12)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H48O6Si/c1-8-9-11-14-19(33-34(6,7)27(2,3)4)17-18-20-24(30)23(26-25(20)32-26)21(28)15-12-10-13-16-22(29)31-5/h17-21,23,25-26,28H,8-16H2,1-7H3
InChIKeyNOFMREOENDBPQP-UHFFFAOYSA-N
MW496.76 g/mol
LogP5.58
Rot. Bonds15

About methyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]-7-hydroxyheptanoate

methyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]-7-hydroxyheptanoate (PubChem CID 57164428) has the molecular formula C27H48O6Si and a molecular weight of 496.76 g/mol. Its IUPAC name is methyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]-7-hydroxyheptanoate.

Molecular Properties

Compound Namemethyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]-7-hydroxyheptanoate
PubChem CID57164428
Molecular FormulaC27H48O6Si
Molecular Weight496.76 g/mol
Exact Mass496.32
IUPAC Namemethyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]-7-hydroxyheptanoate
SMILESCCCCCC(C=CC1C(=O)C(C(O)CCCCCC(=O)OC)C2OC12)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H48O6Si/c1-8-9-11-14-19(33-34(6,7)27(2,3)4)17-18-20-24(30)23(26-25(20)32-26)21(28)15-12-10-13-16-22(29)31-5/h17-21,23,25-26,28H,8-16H2,1-7H3
InChIKeyNOFMREOENDBPQP-UHFFFAOYSA-N
XLogP5.58
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.76
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]-7-hydroxyheptanoate with MolForge

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Related Compounds

methyl 10-[tert-butyl(dimethyl)silyl]oxyheptadecanoate
CID 526836
methyl 12-[tert-butyl(dimethyl)silyl]oxynonadecanoate
CID 526837
methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-ethylsulfanyl-2-oxocyclopent-3-en-1-ylidene]heptanoate
CID 57183753
methyl (E,10S,13S)-10,13-bis(trimethylsilyloxy)icos-11-enoate
CID 10006194
methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-oxodecanoate
CID 11843719
methyl (E,5R)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate
CID 89058029
methyl 5-[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,4,5,6-tetrahydrocyclopenta[b]pyrrol-2-yl]pentanoate
CID 102506064
methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethyl-3-oxocyclopenten-1-yl)undec-10-enoate
CID 56958097
methyl 16-[tert-butyl(dimethyl)silyl]oxynonadecanoate
CID 526817
methyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 12832970
methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-tributylstannylhept-6-enoate
CID 57407910
methyl (E)-13-trimethylsilyloxyoctadec-11-enoate
CID 10000118

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]-7-hydroxyheptanoate?
The IUPAC name of methyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]-7-hydroxyheptanoate (CID 57164428) is methyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]-7-hydroxyheptanoate.
What is the SMILES notation for methyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]-7-hydroxyheptanoate?
The canonical SMILES for methyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]-7-hydroxyheptanoate is CCCCCC(C=CC1C(=O)C(C(O)CCCCCC(=O)OC)C2OC12)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]-7-hydroxyheptanoate?
The InChIKey is NOFMREOENDBPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O6Si/c1-8-9-11-14-19(33-34(6,7)27(2,3)4)17-18-20-24(30)23(26-25(20)32-26)21(28)15-12-10-13-16-22(29)31-5/h17-21,23,25-26,28H,8-16H2,1-7H3.
What are the key properties of methyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]-7-hydroxyheptanoate?
methyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]-7-hydroxyheptanoate has a molecular weight of 496.76 g/mol, XLogP of 5.58, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]-7-hydroxyheptanoate is sourced from PubChem (CID 57164428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).