ethyl (E,5S,6S)-6-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-hydroxy-5-methoxy-2-methylhex-2-enoate

C34H43F17O6Si — CID 23874682

IUPACethyl (E,5S,6S)-6-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-hydroxy-5-methoxy-2-methylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/C[C@H](OC)[C@@H](O)c1ccc(OCCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)cc1
InChIInChI=1S/C34H43F17O6Si/c1-8-55-26(53)21(6)9-14-24(54-7)25(52)22-10-12-23(13-11-22)56-16-17-57-58(19(2)3,20(4)5)18-15-27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)33(47,48)34(49,50)51/h9-13,19-20,24-25,52H,8,14-18H2,1-7H3/b21-9+/t24-,25-/m0/s1
InChIKeyFQTOJGNNLYNJQC-VWJFQHEPSA-N
MW898.76 g/mol
LogP11.19
Rot. Bonds23

About ethyl (E,5S,6S)-6-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-hydroxy-5-methoxy-2-methylhex-2-enoate

ethyl (E,5S,6S)-6-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-hydroxy-5-methoxy-2-methylhex-2-enoate (PubChem CID 23874682) has the molecular formula C34H43F17O6Si and a molecular weight of 898.76 g/mol. Its IUPAC name is ethyl (E,5S,6S)-6-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-hydroxy-5-methoxy-2-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S,6S)-6-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-hydroxy-5-methoxy-2-methylhex-2-enoate
PubChem CID23874682
Molecular FormulaC34H43F17O6Si
Molecular Weight898.76 g/mol
Exact Mass898.26
IUPAC Nameethyl (E,5S,6S)-6-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-hydroxy-5-methoxy-2-methylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/C[C@H](OC)[C@@H](O)c1ccc(OCCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)cc1
InChIInChI=1S/C34H43F17O6Si/c1-8-55-26(53)21(6)9-14-24(54-7)25(52)22-10-12-23(13-11-22)56-16-17-57-58(19(2)3,20(4)5)18-15-27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)33(47,48)34(49,50)51/h9-13,19-20,24-25,52H,8,14-18H2,1-7H3/b21-9+/t24-,25-/m0/s1
InChIKeyFQTOJGNNLYNJQC-VWJFQHEPSA-N
XLogP11.19
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.76
LogP ≤ 511.19
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze ethyl (E,5S,6S)-6-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-hydroxy-5-methoxy-2-methylhex-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S,6S)-6-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-hydroxy-5-methoxy-2-methylhex-2-enoate?
The IUPAC name of ethyl (E,5S,6S)-6-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-hydroxy-5-methoxy-2-methylhex-2-enoate (CID 23874682) is ethyl (E,5S,6S)-6-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-hydroxy-5-methoxy-2-methylhex-2-enoate.
What is the SMILES notation for ethyl (E,5S,6S)-6-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-hydroxy-5-methoxy-2-methylhex-2-enoate?
The canonical SMILES for ethyl (E,5S,6S)-6-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-hydroxy-5-methoxy-2-methylhex-2-enoate is CCOC(=O)/C(C)=C/C[C@H](OC)[C@@H](O)c1ccc(OCCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)cc1.
What is the InChIKey of ethyl (E,5S,6S)-6-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-hydroxy-5-methoxy-2-methylhex-2-enoate?
The InChIKey is FQTOJGNNLYNJQC-VWJFQHEPSA-N. The full InChI is InChI=1S/C34H43F17O6Si/c1-8-55-26(53)21(6)9-14-24(54-7)25(52)22-10-12-23(13-11-22)56-16-17-57-58(19(2)3,20(4)5)18-15-27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)33(47,48)34(49,50)51/h9-13,19-20,24-25,52H,8,14-18H2,1-7H3/b21-9+/t24-,25-/m0/s1.
What are the key properties of ethyl (E,5S,6S)-6-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-hydroxy-5-methoxy-2-methylhex-2-enoate?
ethyl (E,5S,6S)-6-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-hydroxy-5-methoxy-2-methylhex-2-enoate has a molecular weight of 898.76 g/mol, XLogP of 11.19, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S,6S)-6-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-hydroxy-5-methoxy-2-methylhex-2-enoate is sourced from PubChem (CID 23874682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).