methyl 6-[(1R,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)cyclopentyl]hept-6-enoate

C27H54O5Si2 — CID 18606759

IUPACmethyl 6-[(1R,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)cyclopentyl]hept-6-enoate
SMILESC=C(CCCCC(=O)OC)[C@@H]1[C@H](CO)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H54O5Si2/c1-20(15-13-14-16-24(29)30-8)25-21(18-28)17-23(32-34(11,12)27(5,6)7)22(25)19-31-33(9,10)26(2,3)4/h21-23,25,28H,1,13-19H2,2-12H3/t21-,22+,23-,25+/m0/s1
InChIKeyNLGIDJTXKVIARI-ONTNHIFESA-N
MW514.90 g/mol
LogP6.93
Rot. Bonds12

About methyl 6-[(1R,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)cyclopentyl]hept-6-enoate

methyl 6-[(1R,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)cyclopentyl]hept-6-enoate (PubChem CID 18606759) has the molecular formula C27H54O5Si2 and a molecular weight of 514.90 g/mol. Its IUPAC name is methyl 6-[(1R,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)cyclopentyl]hept-6-enoate.

Molecular Properties

Compound Namemethyl 6-[(1R,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)cyclopentyl]hept-6-enoate
PubChem CID18606759
Molecular FormulaC27H54O5Si2
Molecular Weight514.90 g/mol
Exact Mass514.35
IUPAC Namemethyl 6-[(1R,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)cyclopentyl]hept-6-enoate
SMILESC=C(CCCCC(=O)OC)[C@@H]1[C@H](CO)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H54O5Si2/c1-20(15-13-14-16-24(29)30-8)25-21(18-28)17-23(32-34(11,12)27(5,6)7)22(25)19-31-33(9,10)26(2,3)4/h21-23,25,28H,1,13-19H2,2-12H3/t21-,22+,23-,25+/m0/s1
InChIKeyNLGIDJTXKVIARI-ONTNHIFESA-N
XLogP6.93
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.90
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze methyl 6-[(1R,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)cyclopentyl]hept-6-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1R,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)cyclopentyl]hept-6-enoate?
The IUPAC name of methyl 6-[(1R,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)cyclopentyl]hept-6-enoate (CID 18606759) is methyl 6-[(1R,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)cyclopentyl]hept-6-enoate.
What is the SMILES notation for methyl 6-[(1R,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)cyclopentyl]hept-6-enoate?
The canonical SMILES for methyl 6-[(1R,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)cyclopentyl]hept-6-enoate is C=C(CCCCC(=O)OC)[C@@H]1[C@H](CO)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 6-[(1R,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)cyclopentyl]hept-6-enoate?
The InChIKey is NLGIDJTXKVIARI-ONTNHIFESA-N. The full InChI is InChI=1S/C27H54O5Si2/c1-20(15-13-14-16-24(29)30-8)25-21(18-28)17-23(32-34(11,12)27(5,6)7)22(25)19-31-33(9,10)26(2,3)4/h21-23,25,28H,1,13-19H2,2-12H3/t21-,22+,23-,25+/m0/s1.
What are the key properties of methyl 6-[(1R,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)cyclopentyl]hept-6-enoate?
methyl 6-[(1R,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)cyclopentyl]hept-6-enoate has a molecular weight of 514.90 g/mol, XLogP of 6.93, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1R,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)cyclopentyl]hept-6-enoate is sourced from PubChem (CID 18606759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).