methyl (7R,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decane-7-carboxylate

C16H17F3O4 — CID 131727250

IUPACmethyl (7R,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decane-7-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CC[C@H]1c1cc(F)c(F)cc1F)OCCO2
InChIInChI=1S/C16H17F3O4/c1-21-15(20)11-8-16(22-4-5-23-16)3-2-9(11)10-6-13(18)14(19)7-12(10)17/h6-7,9,11H,2-5,8H2,1H3/t9-,11+/m0/s1
InChIKeySGSMXGOBUDMEOQ-GXSJLCMTSA-N
MW330.30 g/mol
LogP2.90
Rot. Bonds2

About methyl (7R,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decane-7-carboxylate

methyl (7R,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decane-7-carboxylate (PubChem CID 131727250) has the molecular formula C16H17F3O4 and a molecular weight of 330.30 g/mol. Its IUPAC name is methyl (7R,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Namemethyl (7R,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decane-7-carboxylate
PubChem CID131727250
Molecular FormulaC16H17F3O4
Molecular Weight330.30 g/mol
Exact Mass330.11
IUPAC Namemethyl (7R,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decane-7-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CC[C@H]1c1cc(F)c(F)cc1F)OCCO2
InChIInChI=1S/C16H17F3O4/c1-21-15(20)11-8-16(22-4-5-23-16)3-2-9(11)10-6-13(18)14(19)7-12(10)17/h6-7,9,11H,2-5,8H2,1H3/t9-,11+/m0/s1
InChIKeySGSMXGOBUDMEOQ-GXSJLCMTSA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (7R,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The IUPAC name of methyl (7R,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decane-7-carboxylate (CID 131727250) is methyl (7R,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for methyl (7R,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for methyl (7R,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decane-7-carboxylate is COC(=O)[C@@H]1CC2(CC[C@H]1c1cc(F)c(F)cc1F)OCCO2.
What is the InChIKey of methyl (7R,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The InChIKey is SGSMXGOBUDMEOQ-GXSJLCMTSA-N. The full InChI is InChI=1S/C16H17F3O4/c1-21-15(20)11-8-16(22-4-5-23-16)3-2-9(11)10-6-13(18)14(19)7-12(10)17/h6-7,9,11H,2-5,8H2,1H3/t9-,11+/m0/s1.
What are the key properties of methyl (7R,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decane-7-carboxylate?
methyl (7R,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decane-7-carboxylate has a molecular weight of 330.30 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 131727250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).