(2S,4S)-4-[4-(3-hydroxyprop-1-en-2-yl)-2-methylphenyl]pentane-1,2-diol

C15H22O3 — CID 177494143

IUPAC(2S,4S)-4-[4-(3-hydroxyprop-1-en-2-yl)-2-methylphenyl]pentane-1,2-diol
SMILESC=C(CO)c1ccc([C@@H](C)C[C@H](O)CO)c(C)c1
InChIInChI=1S/C15H22O3/c1-10-6-13(12(3)8-16)4-5-15(10)11(2)7-14(18)9-17/h4-6,11,14,16-18H,3,7-9H2,1-2H3/t11-,14-/m0/s1
InChIKeyIARPBESLVVNUNI-FZMZJTMJSA-N
MW250.34 g/mol
LogP1.85
Rot. Bonds6

About (2S,4S)-4-[4-(3-hydroxyprop-1-en-2-yl)-2-methylphenyl]pentane-1,2-diol

(2S,4S)-4-[4-(3-hydroxyprop-1-en-2-yl)-2-methylphenyl]pentane-1,2-diol (PubChem CID 177494143) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2S,4S)-4-[4-(3-hydroxyprop-1-en-2-yl)-2-methylphenyl]pentane-1,2-diol.

Molecular Properties

Compound Name(2S,4S)-4-[4-(3-hydroxyprop-1-en-2-yl)-2-methylphenyl]pentane-1,2-diol
PubChem CID177494143
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2S,4S)-4-[4-(3-hydroxyprop-1-en-2-yl)-2-methylphenyl]pentane-1,2-diol
SMILESC=C(CO)c1ccc([C@@H](C)C[C@H](O)CO)c(C)c1
InChIInChI=1S/C15H22O3/c1-10-6-13(12(3)8-16)4-5-15(10)11(2)7-14(18)9-17/h4-6,11,14,16-18H,3,7-9H2,1-2H3/t11-,14-/m0/s1
InChIKeyIARPBESLVVNUNI-FZMZJTMJSA-N
XLogP1.85
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-bromo-4-methylphenyl)pentane-1,2-diol
CID 83924520
4-(3,4-dimethylphenyl)pentane-1,2-diol
CID 83927966
4-(4-chloro-3-methylphenyl)pentane-1,2-diol
CID 83937440
1-butan-2-yl-2-methyl-4-(4-methylpenta-1,2,4-trien-3-yl)benzene
CID 123838799
[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]boronic acid
CID 59315407
4-(4-ethoxy-2,3,6-trimethylphenyl)pentane-1,2-diol
CID 83939523
4-(5-chloro-2-ethoxyphenyl)pentane-1,2-diol
CID 83933329
(4-butan-2-yl-3-methylphenyl)-methyliodanuidylmethanone
CID 165142649
methyl 4-butan-2-yl-3-methylbenzoate
CID 164538422
4-(3,4-dichlorophenyl)pentane-1,2-diol
CID 83931310
4-(2,4-dimethylphenyl)pentan-2-amine
CID 64721851
4-(5-chloro-2,4-diethoxyphenyl)pentane-1,2-diol
CID 83943493

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[4-(3-hydroxyprop-1-en-2-yl)-2-methylphenyl]pentane-1,2-diol?
The IUPAC name of (2S,4S)-4-[4-(3-hydroxyprop-1-en-2-yl)-2-methylphenyl]pentane-1,2-diol (CID 177494143) is (2S,4S)-4-[4-(3-hydroxyprop-1-en-2-yl)-2-methylphenyl]pentane-1,2-diol.
What is the SMILES notation for (2S,4S)-4-[4-(3-hydroxyprop-1-en-2-yl)-2-methylphenyl]pentane-1,2-diol?
The canonical SMILES for (2S,4S)-4-[4-(3-hydroxyprop-1-en-2-yl)-2-methylphenyl]pentane-1,2-diol is C=C(CO)c1ccc([C@@H](C)C[C@H](O)CO)c(C)c1.
What is the InChIKey of (2S,4S)-4-[4-(3-hydroxyprop-1-en-2-yl)-2-methylphenyl]pentane-1,2-diol?
The InChIKey is IARPBESLVVNUNI-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-6-13(12(3)8-16)4-5-15(10)11(2)7-14(18)9-17/h4-6,11,14,16-18H,3,7-9H2,1-2H3/t11-,14-/m0/s1.
What are the key properties of (2S,4S)-4-[4-(3-hydroxyprop-1-en-2-yl)-2-methylphenyl]pentane-1,2-diol?
(2S,4S)-4-[4-(3-hydroxyprop-1-en-2-yl)-2-methylphenyl]pentane-1,2-diol has a molecular weight of 250.34 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[4-(3-hydroxyprop-1-en-2-yl)-2-methylphenyl]pentane-1,2-diol is sourced from PubChem (CID 177494143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).