[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-hydroxyphenoxy)acetate

C28H38O6 — CID 25160785

IUPAC[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-hydroxyphenoxy)acetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)COc2ccc(O)cc2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C28H38O6/c1-6-26(4)15-22(34-23(31)16-33-20-9-7-19(29)8-10-20)27(5)17(2)11-13-28(18(3)25(26)32)14-12-21(30)24(27)28/h6-10,17-18,22,24-25,29,32H,1,11-16H2,2-5H3/t17?,18-,22+,24?,25-,26+,27-,28?/m0/s1
InChIKeyMGKCTRUKXMALDV-RYZCGXKMSA-N
MW470.61 g/mol
LogP4.68
Rot. Bonds5

About [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-hydroxyphenoxy)acetate

[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-hydroxyphenoxy)acetate (PubChem CID 25160785) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-hydroxyphenoxy)acetate.

Molecular Properties

Compound Name[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-hydroxyphenoxy)acetate
PubChem CID25160785
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Name[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-hydroxyphenoxy)acetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)COc2ccc(O)cc2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C28H38O6/c1-6-26(4)15-22(34-23(31)16-33-20-9-7-19(29)8-10-20)27(5)17(2)11-13-28(18(3)25(26)32)14-12-21(30)24(27)28/h6-10,17-18,22,24-25,29,32H,1,11-16H2,2-5H3/t17?,18-,22+,24?,25-,26+,27-,28?/m0/s1
InChIKeyMGKCTRUKXMALDV-RYZCGXKMSA-N
XLogP4.68
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-hydroxyphenoxy)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-hydroxyphenoxy)acetate?
The IUPAC name of [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-hydroxyphenoxy)acetate (CID 25160785) is [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-hydroxyphenoxy)acetate.
What is the SMILES notation for [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-hydroxyphenoxy)acetate?
The canonical SMILES for [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-hydroxyphenoxy)acetate is C=C[C@]1(C)C[C@@H](OC(=O)COc2ccc(O)cc2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-hydroxyphenoxy)acetate?
The InChIKey is MGKCTRUKXMALDV-RYZCGXKMSA-N. The full InChI is InChI=1S/C28H38O6/c1-6-26(4)15-22(34-23(31)16-33-20-9-7-19(29)8-10-20)27(5)17(2)11-13-28(18(3)25(26)32)14-12-21(30)24(27)28/h6-10,17-18,22,24-25,29,32H,1,11-16H2,2-5H3/t17?,18-,22+,24?,25-,26+,27-,28?/m0/s1.
What are the key properties of [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-hydroxyphenoxy)acetate?
[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-hydroxyphenoxy)acetate has a molecular weight of 470.61 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-hydroxyphenoxy)acetate is sourced from PubChem (CID 25160785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).