(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-phenylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one

C25H36O3S — CID 59439272

IUPAC(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-phenylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESCOC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](O)C[C@@](C)(Sc1ccccc1)C(=O)[C@@H]3C
InChIInChI=1S/C25H36O3S/c1-16-11-13-25-14-12-19(28-5)21(25)24(16,4)20(26)15-23(3,22(27)17(25)2)29-18-9-7-6-8-10-18/h6-10,16-17,19-21,26H,11-15H2,1-5H3/t16-,17+,19?,20-,21?,23-,24+,25?/m1/s1
InChIKeyWEEUYMWYEOJIDN-GYOKFEOTSA-N
MW416.63 g/mol
LogP5.35
Rot. Bonds3

About (2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-phenylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one

(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-phenylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one (PubChem CID 59439272) has the molecular formula C25H36O3S and a molecular weight of 416.63 g/mol. Its IUPAC name is (2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-phenylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one.

Molecular Properties

Compound Name(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-phenylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one
PubChem CID59439272
Molecular FormulaC25H36O3S
Molecular Weight416.63 g/mol
Exact Mass416.24
IUPAC Name(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-phenylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESCOC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](O)C[C@@](C)(Sc1ccccc1)C(=O)[C@@H]3C
InChIInChI=1S/C25H36O3S/c1-16-11-13-25-14-12-19(28-5)21(25)24(16,4)20(26)15-23(3,22(27)17(25)2)29-18-9-7-6-8-10-18/h6-10,16-17,19-21,26H,11-15H2,1-5H3/t16-,17+,19?,20-,21?,23-,24+,25?/m1/s1
InChIKeyWEEUYMWYEOJIDN-GYOKFEOTSA-N
XLogP5.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.63
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-phenylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-phenylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one?
The IUPAC name of (2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-phenylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one (CID 59439272) is (2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-phenylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one.
What is the SMILES notation for (2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-phenylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one?
The canonical SMILES for (2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-phenylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one is COC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](O)C[C@@](C)(Sc1ccccc1)C(=O)[C@@H]3C.
What is the InChIKey of (2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-phenylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one?
The InChIKey is WEEUYMWYEOJIDN-GYOKFEOTSA-N. The full InChI is InChI=1S/C25H36O3S/c1-16-11-13-25-14-12-19(28-5)21(25)24(16,4)20(26)15-23(3,22(27)17(25)2)29-18-9-7-6-8-10-18/h6-10,16-17,19-21,26H,11-15H2,1-5H3/t16-,17+,19?,20-,21?,23-,24+,25?/m1/s1.
What are the key properties of (2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-phenylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one?
(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-phenylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one has a molecular weight of 416.63 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-phenylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one is sourced from PubChem (CID 59439272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).