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

C17H24O4 — CID 38354567

IUPAC(3S,4R,5S)-4-hydroxy-5-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylhexan-2-one
SMILESCC(=O)[C@@H](C)[C@H](O)[C@@H](C)c1ccc(CO)cc1/C=C/CO
InChIInChI=1S/C17H24O4/c1-11(13(3)20)17(21)12(2)16-7-6-14(10-19)9-15(16)5-4-8-18/h4-7,9,11-12,17-19,21H,8,10H2,1-3H3/b5-4+/t11-,12+,17+/m1/s1
InChIKeyBQVZCLPXSRCQLX-PNWLLNHCSA-N
MW292.38 g/mol
LogP1.87
Rot. Bonds7

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

(3S,4R,5S)-4-hydroxy-5-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylhexan-2-one (PubChem CID 38354567) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (3S,4R,5S)-4-hydroxy-5-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylhexan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-4-hydroxy-5-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylhexan-2-one
PubChem CID38354567
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(3S,4R,5S)-4-hydroxy-5-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylhexan-2-one
SMILESCC(=O)[C@@H](C)[C@H](O)[C@@H](C)c1ccc(CO)cc1/C=C/CO
InChIInChI=1S/C17H24O4/c1-11(13(3)20)17(21)12(2)16-7-6-14(10-19)9-15(16)5-4-8-18/h4-7,9,11-12,17-19,21H,8,10H2,1-3H3/b5-4+/t11-,12+,17+/m1/s1
InChIKeyBQVZCLPXSRCQLX-PNWLLNHCSA-N
XLogP1.87
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-4-hydroxy-5-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylhexan-2-one?
The IUPAC name of (3S,4R,5S)-4-hydroxy-5-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylhexan-2-one (CID 38354567) is (3S,4R,5S)-4-hydroxy-5-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylhexan-2-one.
What is the SMILES notation for (3S,4R,5S)-4-hydroxy-5-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylhexan-2-one?
The canonical SMILES for (3S,4R,5S)-4-hydroxy-5-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylhexan-2-one is CC(=O)[C@@H](C)[C@H](O)[C@@H](C)c1ccc(CO)cc1/C=C/CO.
What is the InChIKey of (3S,4R,5S)-4-hydroxy-5-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylhexan-2-one?
The InChIKey is BQVZCLPXSRCQLX-PNWLLNHCSA-N. The full InChI is InChI=1S/C17H24O4/c1-11(13(3)20)17(21)12(2)16-7-6-14(10-19)9-15(16)5-4-8-18/h4-7,9,11-12,17-19,21H,8,10H2,1-3H3/b5-4+/t11-,12+,17+/m1/s1.
What are the key properties of (3S,4R,5S)-4-hydroxy-5-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylhexan-2-one?
(3S,4R,5S)-4-hydroxy-5-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylhexan-2-one has a molecular weight of 292.38 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-4-hydroxy-5-[4-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylhexan-2-one is sourced from PubChem (CID 38354567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).