(4S,14S,16R)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one

C23H27F3O5 — CID 90933655

IUPAC(4S,14S,16R)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one
SMILESO=C1CCCC=CCC2C(C=C[C@@H](COc3cccc(C(F)(F)F)c3)O1)[C@H](O)C[C@@H]2O
InChIInChI=1S/C23H27F3O5/c24-23(25,26)15-6-5-7-16(12-15)30-14-17-10-11-19-18(20(27)13-21(19)28)8-3-1-2-4-9-22(29)31-17/h1,3,5-7,10-12,17-21,27-28H,2,4,8-9,13-14H2/t17-,18?,19?,20-,21+/m0/s1
InChIKeyMCSHGKULSYQLJU-LHBDJYESSA-N
MW440.46 g/mol
LogP4.04
Rot. Bonds3

About (4S,14S,16R)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one

(4S,14S,16R)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one (PubChem CID 90933655) has the molecular formula C23H27F3O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is (4S,14S,16R)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one.

Molecular Properties

Compound Name(4S,14S,16R)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one
PubChem CID90933655
Molecular FormulaC23H27F3O5
Molecular Weight440.46 g/mol
Exact Mass440.18
IUPAC Name(4S,14S,16R)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one
SMILESO=C1CCCC=CCC2C(C=C[C@@H](COc3cccc(C(F)(F)F)c3)O1)[C@H](O)C[C@@H]2O
InChIInChI=1S/C23H27F3O5/c24-23(25,26)15-6-5-7-16(12-15)30-14-17-10-11-19-18(20(27)13-21(19)28)8-3-1-2-4-9-22(29)31-17/h1,3,5-7,10-12,17-21,27-28H,2,4,8-9,13-14H2/t17-,18?,19?,20-,21+/m0/s1
InChIKeyMCSHGKULSYQLJU-LHBDJYESSA-N
XLogP4.04
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,14S,16R)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one?
The IUPAC name of (4S,14S,16R)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one (CID 90933655) is (4S,14S,16R)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one.
What is the SMILES notation for (4S,14S,16R)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one?
The canonical SMILES for (4S,14S,16R)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one is O=C1CCCC=CCC2C(C=C[C@@H](COc3cccc(C(F)(F)F)c3)O1)[C@H](O)C[C@@H]2O.
What is the InChIKey of (4S,14S,16R)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one?
The InChIKey is MCSHGKULSYQLJU-LHBDJYESSA-N. The full InChI is InChI=1S/C23H27F3O5/c24-23(25,26)15-6-5-7-16(12-15)30-14-17-10-11-19-18(20(27)13-21(19)28)8-3-1-2-4-9-22(29)31-17/h1,3,5-7,10-12,17-21,27-28H,2,4,8-9,13-14H2/t17-,18?,19?,20-,21+/m0/s1.
What are the key properties of (4S,14S,16R)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one?
(4S,14S,16R)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one has a molecular weight of 440.46 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,14S,16R)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one is sourced from PubChem (CID 90933655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).