methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-(2-methoxyethoxymethoxy)oct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate

C31H58O8Si — CID 5469505

IUPACmethyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-(2-methoxyethoxymethoxy)oct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate
SMILESCCCCCC(/C=C/[C@@H]1[C@@H](C(O)CCCCCC(=O)OC)C(=O)C[C@H]1O[Si](C)(C)C(C)(C)C)OCOCCOC
InChIInChI=1S/C31H58O8Si/c1-9-10-12-15-24(38-23-37-21-20-35-5)18-19-25-28(39-40(7,8)31(2,3)4)22-27(33)30(25)26(32)16-13-11-14-17-29(34)36-6/h18-19,24-26,28,30,32H,9-17,20-23H2,1-8H3/b19-18+/t24?,25-,26?,28+,30-/m0/s1
InChIKeyTXNZEFWXAGSEPE-OAHITEERSA-N
MW586.88 g/mol
LogP6.21
Rot. Bonds21

About methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-(2-methoxyethoxymethoxy)oct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate

methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-(2-methoxyethoxymethoxy)oct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate (PubChem CID 5469505) has the molecular formula C31H58O8Si and a molecular weight of 586.88 g/mol. Its IUPAC name is methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-(2-methoxyethoxymethoxy)oct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-(2-methoxyethoxymethoxy)oct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate
PubChem CID5469505
Molecular FormulaC31H58O8Si
Molecular Weight586.88 g/mol
Exact Mass586.39
IUPAC Namemethyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-(2-methoxyethoxymethoxy)oct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate
SMILESCCCCCC(/C=C/[C@@H]1[C@@H](C(O)CCCCCC(=O)OC)C(=O)C[C@H]1O[Si](C)(C)C(C)(C)C)OCOCCOC
InChIInChI=1S/C31H58O8Si/c1-9-10-12-15-24(38-23-37-21-20-35-5)18-19-25-28(39-40(7,8)31(2,3)4)22-27(33)30(25)26(32)16-13-11-14-17-29(34)36-6/h18-19,24-26,28,30,32H,9-17,20-23H2,1-8H3/b19-18+/t24?,25-,26?,28+,30-/m0/s1
InChIKeyTXNZEFWXAGSEPE-OAHITEERSA-N
XLogP6.21
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.88
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-(2-methoxyethoxymethoxy)oct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-(2-methoxyethoxymethoxy)oct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate?
The IUPAC name of methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-(2-methoxyethoxymethoxy)oct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate (CID 5469505) is methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-(2-methoxyethoxymethoxy)oct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate.
What is the SMILES notation for methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-(2-methoxyethoxymethoxy)oct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate?
The canonical SMILES for methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-(2-methoxyethoxymethoxy)oct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate is CCCCCC(/C=C/[C@@H]1[C@@H](C(O)CCCCCC(=O)OC)C(=O)C[C@H]1O[Si](C)(C)C(C)(C)C)OCOCCOC.
What is the InChIKey of methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-(2-methoxyethoxymethoxy)oct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate?
The InChIKey is TXNZEFWXAGSEPE-OAHITEERSA-N. The full InChI is InChI=1S/C31H58O8Si/c1-9-10-12-15-24(38-23-37-21-20-35-5)18-19-25-28(39-40(7,8)31(2,3)4)22-27(33)30(25)26(32)16-13-11-14-17-29(34)36-6/h18-19,24-26,28,30,32H,9-17,20-23H2,1-8H3/b19-18+/t24?,25-,26?,28+,30-/m0/s1.
What are the key properties of methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-(2-methoxyethoxymethoxy)oct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate?
methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-(2-methoxyethoxymethoxy)oct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate has a molecular weight of 586.88 g/mol, XLogP of 6.21, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-(2-methoxyethoxymethoxy)oct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate is sourced from PubChem (CID 5469505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).