methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-2-(oxan-2-yloxy)-3-oxonon-7-enoate

C37H64O10Si — CID 70157495

IUPACmethyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-2-(oxan-2-yloxy)-3-oxonon-7-enoate
SMILESCOC(=O)C(OC1CCCCO1)C(=O)CCCC=CC[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C37H64O10Si/c1-37(2,3)48(5,6)44-26-28-27(30(45-32-19-11-14-22-41-32)25-31(28)46-33-20-12-15-23-42-33)17-9-7-8-10-18-29(38)35(36(39)40-4)47-34-21-13-16-24-43-34/h7,9,27-28,30-35H,8,10-26H2,1-6H3/t27-,28-,30+,31-,32?,33?,34?,35?/m1/s1
InChIKeySWPHPGCCJUXFIO-RACBNUBSSA-N
MW696.99 g/mol
LogP7.24
Rot. Bonds17

About methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-2-(oxan-2-yloxy)-3-oxonon-7-enoate

methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-2-(oxan-2-yloxy)-3-oxonon-7-enoate (PubChem CID 70157495) has the molecular formula C37H64O10Si and a molecular weight of 696.99 g/mol. Its IUPAC name is methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-2-(oxan-2-yloxy)-3-oxonon-7-enoate.

Molecular Properties

Compound Namemethyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-2-(oxan-2-yloxy)-3-oxonon-7-enoate
PubChem CID70157495
Molecular FormulaC37H64O10Si
Molecular Weight696.99 g/mol
Exact Mass696.43
IUPAC Namemethyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-2-(oxan-2-yloxy)-3-oxonon-7-enoate
SMILESCOC(=O)C(OC1CCCCO1)C(=O)CCCC=CC[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C37H64O10Si/c1-37(2,3)48(5,6)44-26-28-27(30(45-32-19-11-14-22-41-32)25-31(28)46-33-20-12-15-23-42-33)17-9-7-8-10-18-29(38)35(36(39)40-4)47-34-21-13-16-24-43-34/h7,9,27-28,30-35H,8,10-26H2,1-6H3/t27-,28-,30+,31-,32?,33?,34?,35?/m1/s1
InChIKeySWPHPGCCJUXFIO-RACBNUBSSA-N
XLogP7.24
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.99
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-2-(oxan-2-yloxy)-3-oxonon-7-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-2-(oxan-2-yloxy)-3-oxonon-7-enoate?
The IUPAC name of methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-2-(oxan-2-yloxy)-3-oxonon-7-enoate (CID 70157495) is methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-2-(oxan-2-yloxy)-3-oxonon-7-enoate.
What is the SMILES notation for methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-2-(oxan-2-yloxy)-3-oxonon-7-enoate?
The canonical SMILES for methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-2-(oxan-2-yloxy)-3-oxonon-7-enoate is COC(=O)C(OC1CCCCO1)C(=O)CCCC=CC[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1.
What is the InChIKey of methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-2-(oxan-2-yloxy)-3-oxonon-7-enoate?
The InChIKey is SWPHPGCCJUXFIO-RACBNUBSSA-N. The full InChI is InChI=1S/C37H64O10Si/c1-37(2,3)48(5,6)44-26-28-27(30(45-32-19-11-14-22-41-32)25-31(28)46-33-20-12-15-23-42-33)17-9-7-8-10-18-29(38)35(36(39)40-4)47-34-21-13-16-24-43-34/h7,9,27-28,30-35H,8,10-26H2,1-6H3/t27-,28-,30+,31-,32?,33?,34?,35?/m1/s1.
What are the key properties of methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-2-(oxan-2-yloxy)-3-oxonon-7-enoate?
methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-2-(oxan-2-yloxy)-3-oxonon-7-enoate has a molecular weight of 696.99 g/mol, XLogP of 7.24, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-2-(oxan-2-yloxy)-3-oxonon-7-enoate is sourced from PubChem (CID 70157495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).