methyl 7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C28H50O7Si — CID 57004649

IUPACmethyl 7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@@H]1[C@@H]([C@@H]2COC(C)O2)[C@H](OC2CCCCO2)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H50O7Si/c1-20-32-19-24(33-20)27-21(14-10-8-9-11-15-25(29)30-5)22(35-36(6,7)28(2,3)4)18-23(27)34-26-16-12-13-17-31-26/h8,10,20-24,26-27H,9,11-19H2,1-7H3/t20?,21-,22-,23+,24-,26?,27+/m0/s1
InChIKeyGPTMOQYQIAKJTK-GRXBEXFWSA-N
MW526.79 g/mol
LogP5.98
Rot. Bonds11

About methyl 7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

methyl 7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 57004649) has the molecular formula C28H50O7Si and a molecular weight of 526.79 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
PubChem CID57004649
Molecular FormulaC28H50O7Si
Molecular Weight526.79 g/mol
Exact Mass526.33
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@@H]1[C@@H]([C@@H]2COC(C)O2)[C@H](OC2CCCCO2)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H50O7Si/c1-20-32-19-24(33-20)27-21(14-10-8-9-11-15-25(29)30-5)22(35-36(6,7)28(2,3)4)18-23(27)34-26-16-12-13-17-31-26/h8,10,20-24,26-27H,9,11-19H2,1-7H3/t20?,21-,22-,23+,24-,26?,27+/m0/s1
InChIKeyGPTMOQYQIAKJTK-GRXBEXFWSA-N
XLogP5.98
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.79
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 57004649) is methyl 7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is COC(=O)CCCC=CC[C@@H]1[C@@H]([C@@H]2COC(C)O2)[C@H](OC2CCCCO2)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The InChIKey is GPTMOQYQIAKJTK-GRXBEXFWSA-N. The full InChI is InChI=1S/C28H50O7Si/c1-20-32-19-24(33-20)27-21(14-10-8-9-11-15-25(29)30-5)22(35-36(6,7)28(2,3)4)18-23(27)34-26-16-12-13-17-31-26/h8,10,20-24,26-27H,9,11-19H2,1-7H3/t20?,21-,22-,23+,24-,26?,27+/m0/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
methyl 7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 526.79 g/mol, XLogP of 5.98, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 57004649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).