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

C35H65FO5Si2 — CID 57217978

IUPACmethyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate
SMILESCOC(=O)CCCC=CC(F)[C@H]1[C@@H](C=CC(O[Si](C)(C)C(C)(C)C)C2(C)CCCCC2)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C35H65FO5Si2/c1-33(2,3)42(9,10)40-29-25-28(37)32(27(36)19-15-13-16-20-31(38)39-8)26(29)21-22-30(35(7)23-17-14-18-24-35)41-43(11,12)34(4,5)6/h15,19,21-22,26-30,32,37H,13-14,16-18,20,23-25H2,1-12H3/t26-,27?,28-,29+,30?,32+/m0/s1
InChIKeyVWQQFONAOMELPX-VKWKFSBVSA-N
MW641.07 g/mol
LogP9.53
Rot. Bonds13

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

methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate (PubChem CID 57217978) has the molecular formula C35H65FO5Si2 and a molecular weight of 641.07 g/mol. Its IUPAC name is methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)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-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate
PubChem CID57217978
Molecular FormulaC35H65FO5Si2
Molecular Weight641.07 g/mol
Exact Mass640.44
IUPAC Namemethyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate
SMILESCOC(=O)CCCC=CC(F)[C@H]1[C@@H](C=CC(O[Si](C)(C)C(C)(C)C)C2(C)CCCCC2)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C35H65FO5Si2/c1-33(2,3)42(9,10)40-29-25-28(37)32(27(36)19-15-13-16-20-31(38)39-8)26(29)21-22-30(35(7)23-17-14-18-24-35)41-43(11,12)34(4,5)6/h15,19,21-22,26-30,32,37H,13-14,16-18,20,23-25H2,1-12H3/t26-,27?,28-,29+,30?,32+/m0/s1
InChIKeyVWQQFONAOMELPX-VKWKFSBVSA-N
XLogP9.53
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.07
LogP ≤ 59.53
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-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)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-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)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-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate (CID 57217978) is methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)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-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)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-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate is COC(=O)CCCC=CC(F)[C@H]1[C@@H](C=CC(O[Si](C)(C)C(C)(C)C)C2(C)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-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate?
The InChIKey is VWQQFONAOMELPX-VKWKFSBVSA-N. The full InChI is InChI=1S/C35H65FO5Si2/c1-33(2,3)42(9,10)40-29-25-28(37)32(27(36)19-15-13-16-20-31(38)39-8)26(29)21-22-30(35(7)23-17-14-18-24-35)41-43(11,12)34(4,5)6/h15,19,21-22,26-30,32,37H,13-14,16-18,20,23-25H2,1-12H3/t26-,27?,28-,29+,30?,32+/m0/s1.
What are the key properties of methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate?
methyl 7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate has a molecular weight of 641.07 g/mol, XLogP of 9.53, 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-[3-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)prop-1-enyl]-5-hydroxycyclopentyl]-7-fluorohept-5-enoate is sourced from PubChem (CID 57217978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).