methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate

C34H62F2O5Si2 — CID 70376285

IUPACmethyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate
SMILESCOC(=O)CCCC=CC(F)[C@H]1[C@@H](/C=C/C(O[Si](C)(C)C(C)(C)C)C2(F)CCCCC2)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C34H62F2O5Si2/c1-32(2,3)42(8,9)40-28-24-27(37)31(26(35)18-14-12-15-19-30(38)39-7)25(28)20-21-29(34(36)22-16-13-17-23-34)41-43(10,11)33(4,5)6/h14,18,20-21,25-29,31,37H,12-13,15-17,19,22-24H2,1-11H3/b18-14?,21-20+/t25-,26?,27-,28+,29?,31+/m0/s1
InChIKeySTQAMKFWGMHUJS-PHRPMMIUSA-N
MW645.03 g/mol
LogP9.23
Rot. Bonds13

About methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate

methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate (PubChem CID 70376285) has the molecular formula C34H62F2O5Si2 and a molecular weight of 645.03 g/mol. Its IUPAC name is methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate
PubChem CID70376285
Molecular FormulaC34H62F2O5Si2
Molecular Weight645.03 g/mol
Exact Mass644.41
IUPAC Namemethyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate
SMILESCOC(=O)CCCC=CC(F)[C@H]1[C@@H](/C=C/C(O[Si](C)(C)C(C)(C)C)C2(F)CCCCC2)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C34H62F2O5Si2/c1-32(2,3)42(8,9)40-28-24-27(37)31(26(35)18-14-12-15-19-30(38)39-7)25(28)20-21-29(34(36)22-16-13-17-23-34)41-43(10,11)33(4,5)6/h14,18,20-21,25-29,31,37H,12-13,15-17,19,22-24H2,1-11H3/b18-14?,21-20+/t25-,26?,27-,28+,29?,31+/m0/s1
InChIKeySTQAMKFWGMHUJS-PHRPMMIUSA-N
XLogP9.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.03
LogP ≤ 59.23
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 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate?
The IUPAC name of methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate (CID 70376285) is methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate.
What is the SMILES notation for methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate?
The canonical SMILES for methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate is COC(=O)CCCC=CC(F)[C@H]1[C@@H](/C=C/C(O[Si](C)(C)C(C)(C)C)C2(F)CCCCC2)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O.
What is the InChIKey of methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate?
The InChIKey is STQAMKFWGMHUJS-PHRPMMIUSA-N. The full InChI is InChI=1S/C34H62F2O5Si2/c1-32(2,3)42(8,9)40-28-24-27(37)31(26(35)18-14-12-15-19-30(38)39-7)25(28)20-21-29(34(36)22-16-13-17-23-34)41-43(10,11)33(4,5)6/h14,18,20-21,25-29,31,37H,12-13,15-17,19,22-24H2,1-11H3/b18-14?,21-20+/t25-,26?,27-,28+,29?,31+/m0/s1.
What are the key properties of methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate?
methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate has a molecular weight of 645.03 g/mol, XLogP of 9.23, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(1-fluorocyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate is sourced from PubChem (CID 70376285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).