(2S,3R,4R,5S)-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexane-2,4-diol

C17H26O3 — CID 155535698

IUPAC(2S,3R,4R,5S)-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexane-2,4-diol
SMILESCc1ccc([C@H](C)[C@@H](O)[C@H](C)[C@H](C)O)c(/C=C/CO)c1
InChIInChI=1S/C17H26O3/c1-11-7-8-16(15(10-11)6-5-9-18)13(3)17(20)12(2)14(4)19/h5-8,10,12-14,17-20H,9H2,1-4H3/b6-5+/t12-,13+,14+,17+/m1/s1
InChIKeyXUDPSDWBKFBGHF-JOPHYIFZSA-N
MW278.39 g/mol
LogP2.48
Rot. Bonds6

About (2S,3R,4R,5S)-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexane-2,4-diol

(2S,3R,4R,5S)-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexane-2,4-diol (PubChem CID 155535698) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (2S,3R,4R,5S)-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexane-2,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexane-2,4-diol
PubChem CID155535698
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(2S,3R,4R,5S)-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexane-2,4-diol
SMILESCc1ccc([C@H](C)[C@@H](O)[C@H](C)[C@H](C)O)c(/C=C/CO)c1
InChIInChI=1S/C17H26O3/c1-11-7-8-16(15(10-11)6-5-9-18)13(3)17(20)12(2)14(4)19/h5-8,10,12-14,17-20H,9H2,1-4H3/b6-5+/t12-,13+,14+,17+/m1/s1
InChIKeyXUDPSDWBKFBGHF-JOPHYIFZSA-N
XLogP2.48
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexane-2,4-diol?
The IUPAC name of (2S,3R,4R,5S)-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexane-2,4-diol (CID 155535698) is (2S,3R,4R,5S)-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexane-2,4-diol.
What is the SMILES notation for (2S,3R,4R,5S)-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexane-2,4-diol?
The canonical SMILES for (2S,3R,4R,5S)-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexane-2,4-diol is Cc1ccc([C@H](C)[C@@H](O)[C@H](C)[C@H](C)O)c(/C=C/CO)c1.
What is the InChIKey of (2S,3R,4R,5S)-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexane-2,4-diol?
The InChIKey is XUDPSDWBKFBGHF-JOPHYIFZSA-N. The full InChI is InChI=1S/C17H26O3/c1-11-7-8-16(15(10-11)6-5-9-18)13(3)17(20)12(2)14(4)19/h5-8,10,12-14,17-20H,9H2,1-4H3/b6-5+/t12-,13+,14+,17+/m1/s1.
What are the key properties of (2S,3R,4R,5S)-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexane-2,4-diol?
(2S,3R,4R,5S)-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexane-2,4-diol has a molecular weight of 278.39 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexane-2,4-diol is sourced from PubChem (CID 155535698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).