2-[(3S)-3-hydroxy-3-(4-hydroxyphenyl)propyl]-3-methylbenzene-1,4-diol

C16H18O4 — CID 78427699

IUPAC2-[(3S)-3-hydroxy-3-(4-hydroxyphenyl)propyl]-3-methylbenzene-1,4-diol
SMILESCc1c(O)ccc(O)c1CC[C@H](O)c1ccc(O)cc1
InChIInChI=1S/C16H18O4/c1-10-13(16(20)9-8-14(10)18)6-7-15(19)11-2-4-12(17)5-3-11/h2-5,8-9,15,17-20H,6-7H2,1H3/t15-/m0/s1
InChIKeyQSEZZGQAPGYQET-HNNXBMFYSA-N
MW274.32 g/mol
LogP2.78
Rot. Bonds4

About 2-[(3S)-3-hydroxy-3-(4-hydroxyphenyl)propyl]-3-methylbenzene-1,4-diol

2-[(3S)-3-hydroxy-3-(4-hydroxyphenyl)propyl]-3-methylbenzene-1,4-diol (PubChem CID 78427699) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxy-3-(4-hydroxyphenyl)propyl]-3-methylbenzene-1,4-diol.

Molecular Properties

Compound Name2-[(3S)-3-hydroxy-3-(4-hydroxyphenyl)propyl]-3-methylbenzene-1,4-diol
PubChem CID78427699
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name2-[(3S)-3-hydroxy-3-(4-hydroxyphenyl)propyl]-3-methylbenzene-1,4-diol
SMILESCc1c(O)ccc(O)c1CC[C@H](O)c1ccc(O)cc1
InChIInChI=1S/C16H18O4/c1-10-13(16(20)9-8-14(10)18)6-7-15(19)11-2-4-12(17)5-3-11/h2-5,8-9,15,17-20H,6-7H2,1H3/t15-/m0/s1
InChIKeyQSEZZGQAPGYQET-HNNXBMFYSA-N
XLogP2.78
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxy-3-(4-hydroxyphenyl)propyl]-3-methylbenzene-1,4-diol?
The IUPAC name of 2-[(3S)-3-hydroxy-3-(4-hydroxyphenyl)propyl]-3-methylbenzene-1,4-diol (CID 78427699) is 2-[(3S)-3-hydroxy-3-(4-hydroxyphenyl)propyl]-3-methylbenzene-1,4-diol.
What is the SMILES notation for 2-[(3S)-3-hydroxy-3-(4-hydroxyphenyl)propyl]-3-methylbenzene-1,4-diol?
The canonical SMILES for 2-[(3S)-3-hydroxy-3-(4-hydroxyphenyl)propyl]-3-methylbenzene-1,4-diol is Cc1c(O)ccc(O)c1CC[C@H](O)c1ccc(O)cc1.
What is the InChIKey of 2-[(3S)-3-hydroxy-3-(4-hydroxyphenyl)propyl]-3-methylbenzene-1,4-diol?
The InChIKey is QSEZZGQAPGYQET-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18O4/c1-10-13(16(20)9-8-14(10)18)6-7-15(19)11-2-4-12(17)5-3-11/h2-5,8-9,15,17-20H,6-7H2,1H3/t15-/m0/s1.
What are the key properties of 2-[(3S)-3-hydroxy-3-(4-hydroxyphenyl)propyl]-3-methylbenzene-1,4-diol?
2-[(3S)-3-hydroxy-3-(4-hydroxyphenyl)propyl]-3-methylbenzene-1,4-diol has a molecular weight of 274.32 g/mol, XLogP of 2.78, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxy-3-(4-hydroxyphenyl)propyl]-3-methylbenzene-1,4-diol is sourced from PubChem (CID 78427699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).