(3S,4R)-3-benzyl-6-chloro-3,4-dihydro-2H-chromen-4-ol

C16H15ClO2 — CID 45270670

IUPAC(3S,4R)-3-benzyl-6-chloro-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@H]1c2cc(Cl)ccc2OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H15ClO2/c17-13-6-7-15-14(9-13)16(18)12(10-19-15)8-11-4-2-1-3-5-11/h1-7,9,12,16,18H,8,10H2/t12-,16+/m0/s1
InChIKeyRUDWILLIGHIEBP-BLLLJJGKSA-N
MW274.75 g/mol
LogP3.62
Rot. Bonds2

About (3S,4R)-3-benzyl-6-chloro-3,4-dihydro-2H-chromen-4-ol

(3S,4R)-3-benzyl-6-chloro-3,4-dihydro-2H-chromen-4-ol (PubChem CID 45270670) has the molecular formula C16H15ClO2 and a molecular weight of 274.75 g/mol. Its IUPAC name is (3S,4R)-3-benzyl-6-chloro-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-benzyl-6-chloro-3,4-dihydro-2H-chromen-4-ol
PubChem CID45270670
Molecular FormulaC16H15ClO2
Molecular Weight274.75 g/mol
Exact Mass274.08
IUPAC Name(3S,4R)-3-benzyl-6-chloro-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@H]1c2cc(Cl)ccc2OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H15ClO2/c17-13-6-7-15-14(9-13)16(18)12(10-19-15)8-11-4-2-1-3-5-11/h1-7,9,12,16,18H,8,10H2/t12-,16+/m0/s1
InChIKeyRUDWILLIGHIEBP-BLLLJJGKSA-N
XLogP3.62
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Xanthydrol
CID 72861
6-Chloro-2-(4-chlorophenyl)-3,4-dihydro-2H-1-benzopyran
CID 126331
4-Hydroxyflavan
CID 253959
3-methyl-3,4-dihydro-2H-1-benzopyran-4-ol
CID 11858753
3-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 45268104
(3Z)-3-[(4-chlorophenyl)methylidene]-4H-chromene
CID 45268973
(3Z)-6-chloro-3-[(4-chlorophenyl)methylidene]-4H-chromene
CID 45268974
6-chloro-3-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 45268978
6-chloro-3-[(4-chlorophenyl)methyl]-2H-chromene
CID 45272388
6-chloro-3-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-2H-chromene
CID 52942006
6-chloro-3-[(E)-3-phenylprop-1-enyl]-2H-chromene
CID 56655958
6-chloro-3-[3-(3-chlorophenyl)propyl]-3,4-dihydro-2H-chromene
CID 137640366

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-benzyl-6-chloro-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (3S,4R)-3-benzyl-6-chloro-3,4-dihydro-2H-chromen-4-ol (CID 45270670) is (3S,4R)-3-benzyl-6-chloro-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (3S,4R)-3-benzyl-6-chloro-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (3S,4R)-3-benzyl-6-chloro-3,4-dihydro-2H-chromen-4-ol is O[C@H]1c2cc(Cl)ccc2OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (3S,4R)-3-benzyl-6-chloro-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is RUDWILLIGHIEBP-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H15ClO2/c17-13-6-7-15-14(9-13)16(18)12(10-19-15)8-11-4-2-1-3-5-11/h1-7,9,12,16,18H,8,10H2/t12-,16+/m0/s1.
What are the key properties of (3S,4R)-3-benzyl-6-chloro-3,4-dihydro-2H-chromen-4-ol?
(3S,4R)-3-benzyl-6-chloro-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 274.75 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-benzyl-6-chloro-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 45270670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).