(15S,16S,17S)-15-fluoro-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene

C28H29FO5 — CID 90727270

IUPAC(15S,16S,17S)-15-fluoro-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene
SMILESF[C@@H]1OC2COCc3ccccc3COC([C@H]2OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H29FO5/c29-28-27(32-16-21-11-5-2-6-12-21)26-25(31-15-20-9-3-1-4-10-20)24(34-28)19-30-17-22-13-7-8-14-23(22)18-33-26/h1-14,24-28H,15-19H2/t24?,25-,26?,27-,28+/m0/s1
InChIKeyGFYFSDJDJPDMFR-QNKZVRATSA-N
MW464.53 g/mol
LogP4.97
Rot. Bonds6

About (15S,16S,17S)-15-fluoro-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene

(15S,16S,17S)-15-fluoro-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene (PubChem CID 90727270) has the molecular formula C28H29FO5 and a molecular weight of 464.53 g/mol. Its IUPAC name is (15S,16S,17S)-15-fluoro-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene.

Molecular Properties

Compound Name(15S,16S,17S)-15-fluoro-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene
PubChem CID90727270
Molecular FormulaC28H29FO5
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name(15S,16S,17S)-15-fluoro-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene
SMILESF[C@@H]1OC2COCc3ccccc3COC([C@H]2OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H29FO5/c29-28-27(32-16-21-11-5-2-6-12-21)26-25(31-15-20-9-3-1-4-10-20)24(34-28)19-30-17-22-13-7-8-14-23(22)18-33-26/h1-14,24-28H,15-19H2/t24?,25-,26?,27-,28+/m0/s1
InChIKeyGFYFSDJDJPDMFR-QNKZVRATSA-N
XLogP4.97
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (15S,16S,17S)-15-fluoro-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene with MolForge

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Related Compounds

(1S,13R,16R,17R)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol
CID 68781201
(1R,17S)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol;(1S,15S,17S)-15-methyl-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene
CID 90947538
19-butyl-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene
CID 143848100
(1S,21R,23S,24R,25R)-23-(2,6-dimethylphenyl)sulfanyl-24,25-bis(phenylmethoxy)-2,19,22-trioxatetracyclo[19.3.1.04,9.012,17]pentacosa-4,6,8,12,14,16-hexaene
CID 177488718
(1R,2R,4R,5S,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 10900554
(2R,4R,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 88623037
(1S,2S,4S,6S)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 170910139
(1R,2R,3R,4S)-3-fluoro-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 70384779
CID 53342934
CID 53342934
[(2R,3S,4S,5R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11576051
(2S,5R)-2-fluoro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 149274731
(2R,4R)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 59270262

Frequently Asked Questions

What is the IUPAC name of (15S,16S,17S)-15-fluoro-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene?
The IUPAC name of (15S,16S,17S)-15-fluoro-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene (CID 90727270) is (15S,16S,17S)-15-fluoro-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene.
What is the SMILES notation for (15S,16S,17S)-15-fluoro-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene?
The canonical SMILES for (15S,16S,17S)-15-fluoro-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene is F[C@@H]1OC2COCc3ccccc3COC([C@H]2OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (15S,16S,17S)-15-fluoro-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene?
The InChIKey is GFYFSDJDJPDMFR-QNKZVRATSA-N. The full InChI is InChI=1S/C28H29FO5/c29-28-27(32-16-21-11-5-2-6-12-21)26-25(31-15-20-9-3-1-4-10-20)24(34-28)19-30-17-22-13-7-8-14-23(22)18-33-26/h1-14,24-28H,15-19H2/t24?,25-,26?,27-,28+/m0/s1.
What are the key properties of (15S,16S,17S)-15-fluoro-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene?
(15S,16S,17S)-15-fluoro-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene has a molecular weight of 464.53 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16S,17S)-15-fluoro-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene is sourced from PubChem (CID 90727270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).