(3S,4R,5S)-4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-2-one

C17H24O3 — CID 38354488

IUPAC(3S,4R,5S)-4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-2-one
SMILESCC(=O)[C@@H](C)[C@H](O)[C@@H](C)c1ccc(C)cc1/C=C/CO
InChIInChI=1S/C17H24O3/c1-11-7-8-16(15(10-11)6-5-9-18)13(3)17(20)12(2)14(4)19/h5-8,10,12-13,17-18,20H,9H2,1-4H3/b6-5+/t12-,13+,17+/m1/s1
InChIKeyFTTQBBNJVTYJPS-IVZWMNDCSA-N
MW276.38 g/mol
LogP2.69
Rot. Bonds6

About (3S,4R,5S)-4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-2-one

(3S,4R,5S)-4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-2-one (PubChem CID 38354488) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3S,4R,5S)-4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-2-one
PubChem CID38354488
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(3S,4R,5S)-4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-2-one
SMILESCC(=O)[C@@H](C)[C@H](O)[C@@H](C)c1ccc(C)cc1/C=C/CO
InChIInChI=1S/C17H24O3/c1-11-7-8-16(15(10-11)6-5-9-18)13(3)17(20)12(2)14(4)19/h5-8,10,12-13,17-18,20H,9H2,1-4H3/b6-5+/t12-,13+,17+/m1/s1
InChIKeyFTTQBBNJVTYJPS-IVZWMNDCSA-N
XLogP2.69
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-2-one?
The IUPAC name of (3S,4R,5S)-4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-2-one (CID 38354488) is (3S,4R,5S)-4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-2-one.
What is the SMILES notation for (3S,4R,5S)-4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-2-one?
The canonical SMILES for (3S,4R,5S)-4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-2-one is CC(=O)[C@@H](C)[C@H](O)[C@@H](C)c1ccc(C)cc1/C=C/CO.
What is the InChIKey of (3S,4R,5S)-4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-2-one?
The InChIKey is FTTQBBNJVTYJPS-IVZWMNDCSA-N. The full InChI is InChI=1S/C17H24O3/c1-11-7-8-16(15(10-11)6-5-9-18)13(3)17(20)12(2)14(4)19/h5-8,10,12-13,17-18,20H,9H2,1-4H3/b6-5+/t12-,13+,17+/m1/s1.
What are the key properties of (3S,4R,5S)-4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-2-one?
(3S,4R,5S)-4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-2-one has a molecular weight of 276.38 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-2-one is sourced from PubChem (CID 38354488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).