ethyl (Z)-2-fluoro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate

C16H23FO7 — CID 23650739

IUPACethyl (Z)-2-fluoro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate
SMILESCCOC(=O)/C(F)=C/[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C16H23FO7/c1-6-19-13(18)8(17)7-9-10-11(22-15(2,3)21-10)12-14(20-9)24-16(4,5)23-12/h7,9-12,14H,6H2,1-5H3/b8-7-/t9-,10+,11+,12-,14-/m1/s1
InChIKeyJVXHWXKHZGZXSO-SOSYAZATSA-N
MW346.35 g/mol
LogP1.80
Rot. Bonds3

About ethyl (Z)-2-fluoro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate

ethyl (Z)-2-fluoro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate (PubChem CID 23650739) has the molecular formula C16H23FO7 and a molecular weight of 346.35 g/mol. Its IUPAC name is ethyl (Z)-2-fluoro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-fluoro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate
PubChem CID23650739
Molecular FormulaC16H23FO7
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC Nameethyl (Z)-2-fluoro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate
SMILESCCOC(=O)/C(F)=C/[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C16H23FO7/c1-6-19-13(18)8(17)7-9-10-11(22-15(2,3)21-10)12-14(20-9)24-16(4,5)23-12/h7,9-12,14H,6H2,1-5H3/b8-7-/t9-,10+,11+,12-,14-/m1/s1
InChIKeyJVXHWXKHZGZXSO-SOSYAZATSA-N
XLogP1.80
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-2-fluoro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-fluoro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-fluoro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate (CID 23650739) is ethyl (Z)-2-fluoro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-fluoro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-fluoro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate is CCOC(=O)/C(F)=C/[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of ethyl (Z)-2-fluoro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate?
The InChIKey is JVXHWXKHZGZXSO-SOSYAZATSA-N. The full InChI is InChI=1S/C16H23FO7/c1-6-19-13(18)8(17)7-9-10-11(22-15(2,3)21-10)12-14(20-9)24-16(4,5)23-12/h7,9-12,14H,6H2,1-5H3/b8-7-/t9-,10+,11+,12-,14-/m1/s1.
What are the key properties of ethyl (Z)-2-fluoro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate?
ethyl (Z)-2-fluoro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate has a molecular weight of 346.35 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-fluoro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate is sourced from PubChem (CID 23650739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).