(2S,3R,4S)-2-(4-hydroxy-2-methylphenyl)-4-methyl-3-propyl-3,4-dihydro-2H-chromen-6-ol

C20H24O3 — CID 71195531

IUPAC(2S,3R,4S)-2-(4-hydroxy-2-methylphenyl)-4-methyl-3-propyl-3,4-dihydro-2H-chromen-6-ol
SMILESCCC[C@@H]1[C@H](C)c2cc(O)ccc2O[C@@H]1c1ccc(O)cc1C
InChIInChI=1S/C20H24O3/c1-4-5-17-13(3)18-11-15(22)7-9-19(18)23-20(17)16-8-6-14(21)10-12(16)2/h6-11,13,17,20-22H,4-5H2,1-3H3/t13-,17+,20+/m0/s1
InChIKeyQEPOBQCWLFYOBN-WSXQUGQNSA-N
MW312.41 g/mol
LogP5.06
Rot. Bonds3

About (2S,3R,4S)-2-(4-hydroxy-2-methylphenyl)-4-methyl-3-propyl-3,4-dihydro-2H-chromen-6-ol

(2S,3R,4S)-2-(4-hydroxy-2-methylphenyl)-4-methyl-3-propyl-3,4-dihydro-2H-chromen-6-ol (PubChem CID 71195531) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (2S,3R,4S)-2-(4-hydroxy-2-methylphenyl)-4-methyl-3-propyl-3,4-dihydro-2H-chromen-6-ol.

Molecular Properties

Compound Name(2S,3R,4S)-2-(4-hydroxy-2-methylphenyl)-4-methyl-3-propyl-3,4-dihydro-2H-chromen-6-ol
PubChem CID71195531
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(2S,3R,4S)-2-(4-hydroxy-2-methylphenyl)-4-methyl-3-propyl-3,4-dihydro-2H-chromen-6-ol
SMILESCCC[C@@H]1[C@H](C)c2cc(O)ccc2O[C@@H]1c1ccc(O)cc1C
InChIInChI=1S/C20H24O3/c1-4-5-17-13(3)18-11-15(22)7-9-19(18)23-20(17)16-8-6-14(21)10-12(16)2/h6-11,13,17,20-22H,4-5H2,1-3H3/t13-,17+,20+/m0/s1
InChIKeyQEPOBQCWLFYOBN-WSXQUGQNSA-N
XLogP5.06
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.41
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-(4-hydroxy-2-methylphenyl)-4-methyl-3-propyl-3,4-dihydro-2H-chromen-6-ol?
The IUPAC name of (2S,3R,4S)-2-(4-hydroxy-2-methylphenyl)-4-methyl-3-propyl-3,4-dihydro-2H-chromen-6-ol (CID 71195531) is (2S,3R,4S)-2-(4-hydroxy-2-methylphenyl)-4-methyl-3-propyl-3,4-dihydro-2H-chromen-6-ol.
What is the SMILES notation for (2S,3R,4S)-2-(4-hydroxy-2-methylphenyl)-4-methyl-3-propyl-3,4-dihydro-2H-chromen-6-ol?
The canonical SMILES for (2S,3R,4S)-2-(4-hydroxy-2-methylphenyl)-4-methyl-3-propyl-3,4-dihydro-2H-chromen-6-ol is CCC[C@@H]1[C@H](C)c2cc(O)ccc2O[C@@H]1c1ccc(O)cc1C.
What is the InChIKey of (2S,3R,4S)-2-(4-hydroxy-2-methylphenyl)-4-methyl-3-propyl-3,4-dihydro-2H-chromen-6-ol?
The InChIKey is QEPOBQCWLFYOBN-WSXQUGQNSA-N. The full InChI is InChI=1S/C20H24O3/c1-4-5-17-13(3)18-11-15(22)7-9-19(18)23-20(17)16-8-6-14(21)10-12(16)2/h6-11,13,17,20-22H,4-5H2,1-3H3/t13-,17+,20+/m0/s1.
What are the key properties of (2S,3R,4S)-2-(4-hydroxy-2-methylphenyl)-4-methyl-3-propyl-3,4-dihydro-2H-chromen-6-ol?
(2S,3R,4S)-2-(4-hydroxy-2-methylphenyl)-4-methyl-3-propyl-3,4-dihydro-2H-chromen-6-ol has a molecular weight of 312.41 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-(4-hydroxy-2-methylphenyl)-4-methyl-3-propyl-3,4-dihydro-2H-chromen-6-ol is sourced from PubChem (CID 71195531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).