[(1R,2R,5R,6R,8S,13R,14R)-2,13,14-trihydroxy-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecan-8-yl] 2-(4-fluorophenyl)acetate

C23H29FO7 — CID 162643933

IUPAC[(1R,2R,5R,6R,8S,13R,14R)-2,13,14-trihydroxy-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecan-8-yl] 2-(4-fluorophenyl)acetate
SMILESC[C@@H]1CC[C@@]2(O)[C@]13C[C@@]1(OC(=O)Cc4ccc(F)cc4)OC(OC[C@@]2(C)[C@@]1(C)O)[C@@H]3O
InChIInChI=1S/C23H29FO7/c1-13-8-9-22(28)19(2)12-29-18-17(26)21(13,22)11-23(31-18,20(19,3)27)30-16(25)10-14-4-6-15(24)7-5-14/h4-7,13,17-18,26-28H,8-12H2,1-3H3/t13-,17+,18?,19+,20-,21-,22+,23-/m1/s1
InChIKeyIXIXEWWBGALEOU-OEFHAVRBSA-N
MW436.48 g/mol
LogP1.66
Rot. Bonds3

About [(1R,2R,5R,6R,8S,13R,14R)-2,13,14-trihydroxy-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecan-8-yl] 2-(4-fluorophenyl)acetate

[(1R,2R,5R,6R,8S,13R,14R)-2,13,14-trihydroxy-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecan-8-yl] 2-(4-fluorophenyl)acetate (PubChem CID 162643933) has the molecular formula C23H29FO7 and a molecular weight of 436.48 g/mol. Its IUPAC name is [(1R,2R,5R,6R,8S,13R,14R)-2,13,14-trihydroxy-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecan-8-yl] 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[(1R,2R,5R,6R,8S,13R,14R)-2,13,14-trihydroxy-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecan-8-yl] 2-(4-fluorophenyl)acetate
PubChem CID162643933
Molecular FormulaC23H29FO7
Molecular Weight436.48 g/mol
Exact Mass436.19
IUPAC Name[(1R,2R,5R,6R,8S,13R,14R)-2,13,14-trihydroxy-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecan-8-yl] 2-(4-fluorophenyl)acetate
SMILESC[C@@H]1CC[C@@]2(O)[C@]13C[C@@]1(OC(=O)Cc4ccc(F)cc4)OC(OC[C@@]2(C)[C@@]1(C)O)[C@@H]3O
InChIInChI=1S/C23H29FO7/c1-13-8-9-22(28)19(2)12-29-18-17(26)21(13,22)11-23(31-18,20(19,3)27)30-16(25)10-14-4-6-15(24)7-5-14/h4-7,13,17-18,26-28H,8-12H2,1-3H3/t13-,17+,18?,19+,20-,21-,22+,23-/m1/s1
InChIKeyIXIXEWWBGALEOU-OEFHAVRBSA-N
XLogP1.66
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1R,2R,5R,6R,8S,13R,14R)-2,13,14-trihydroxy-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecan-8-yl] 2-(4-fluorophenyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,6R,8S,13R,14R)-2,13,14-trihydroxy-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecan-8-yl] 2-(4-fluorophenyl)acetate?
The IUPAC name of [(1R,2R,5R,6R,8S,13R,14R)-2,13,14-trihydroxy-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecan-8-yl] 2-(4-fluorophenyl)acetate (CID 162643933) is [(1R,2R,5R,6R,8S,13R,14R)-2,13,14-trihydroxy-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecan-8-yl] 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [(1R,2R,5R,6R,8S,13R,14R)-2,13,14-trihydroxy-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecan-8-yl] 2-(4-fluorophenyl)acetate?
The canonical SMILES for [(1R,2R,5R,6R,8S,13R,14R)-2,13,14-trihydroxy-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecan-8-yl] 2-(4-fluorophenyl)acetate is C[C@@H]1CC[C@@]2(O)[C@]13C[C@@]1(OC(=O)Cc4ccc(F)cc4)OC(OC[C@@]2(C)[C@@]1(C)O)[C@@H]3O.
What is the InChIKey of [(1R,2R,5R,6R,8S,13R,14R)-2,13,14-trihydroxy-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecan-8-yl] 2-(4-fluorophenyl)acetate?
The InChIKey is IXIXEWWBGALEOU-OEFHAVRBSA-N. The full InChI is InChI=1S/C23H29FO7/c1-13-8-9-22(28)19(2)12-29-18-17(26)21(13,22)11-23(31-18,20(19,3)27)30-16(25)10-14-4-6-15(24)7-5-14/h4-7,13,17-18,26-28H,8-12H2,1-3H3/t13-,17+,18?,19+,20-,21-,22+,23-/m1/s1.
What are the key properties of [(1R,2R,5R,6R,8S,13R,14R)-2,13,14-trihydroxy-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecan-8-yl] 2-(4-fluorophenyl)acetate?
[(1R,2R,5R,6R,8S,13R,14R)-2,13,14-trihydroxy-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecan-8-yl] 2-(4-fluorophenyl)acetate has a molecular weight of 436.48 g/mol, XLogP of 1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,6R,8S,13R,14R)-2,13,14-trihydroxy-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradecan-8-yl] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 162643933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).