methyl (Z)-7-[(1S,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C25H46O6Si — CID 13080740

IUPACmethyl (Z)-7-[(1S,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC2CCCCO2)C[C@H]1O
InChIInChI=1S/C25H46O6Si/c1-25(2,3)32(5,6)30-18-20-19(13-9-7-8-10-14-23(27)28-4)21(26)17-22(20)31-24-15-11-12-16-29-24/h7,9,19-22,24,26H,8,10-18H2,1-6H3/b9-7-/t19-,20-,21+,22-,24?/m0/s1
InChIKeyOADLSKRLIXPQCH-RSRDOVQGSA-N
MW470.72 g/mol
LogP5.21
Rot. Bonds11

About methyl (Z)-7-[(1S,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

methyl (Z)-7-[(1S,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 13080740) has the molecular formula C25H46O6Si and a molecular weight of 470.72 g/mol. Its IUPAC name is methyl (Z)-7-[(1S,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1S,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
PubChem CID13080740
Molecular FormulaC25H46O6Si
Molecular Weight470.72 g/mol
Exact Mass470.31
IUPAC Namemethyl (Z)-7-[(1S,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC2CCCCO2)C[C@H]1O
InChIInChI=1S/C25H46O6Si/c1-25(2,3)32(5,6)30-18-20-19(13-9-7-8-10-14-23(27)28-4)21(26)17-22(20)31-24-15-11-12-16-29-24/h7,9,19-22,24,26H,8,10-18H2,1-6H3/b9-7-/t19-,20-,21+,22-,24?/m0/s1
InChIKeyOADLSKRLIXPQCH-RSRDOVQGSA-N
XLogP5.21
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 55.21
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'}

Analyze methyl (Z)-7-[(1S,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1S,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1S,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 13080740) is methyl (Z)-7-[(1S,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1S,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1S,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC2CCCCO2)C[C@H]1O.
What is the InChIKey of methyl (Z)-7-[(1S,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The InChIKey is OADLSKRLIXPQCH-RSRDOVQGSA-N. The full InChI is InChI=1S/C25H46O6Si/c1-25(2,3)32(5,6)30-18-20-19(13-9-7-8-10-14-23(27)28-4)21(26)17-22(20)31-24-15-11-12-16-29-24/h7,9,19-22,24,26H,8,10-18H2,1-6H3/b9-7-/t19-,20-,21+,22-,24?/m0/s1.
What are the key properties of methyl (Z)-7-[(1S,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1S,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 470.72 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1S,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 13080740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).