(4S)-6-bromo-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol

C14H17BrO3 — CID 104951252

IUPAC(4S)-6-bromo-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@H]1CC(C2CCOCC2)Oc2ccc(Br)cc21
InChIInChI=1S/C14H17BrO3/c15-10-1-2-13-11(7-10)12(16)8-14(18-13)9-3-5-17-6-4-9/h1-2,7,9,12,14,16H,3-6,8H2/t12-,14?/m0/s1
InChIKeyMVMNTUFIWYPBMR-NBFOIZRFSA-N
MW313.19 g/mol
LogP3.06
Rot. Bonds1

About (4S)-6-bromo-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol

(4S)-6-bromo-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 104951252) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is (4S)-6-bromo-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(4S)-6-bromo-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID104951252
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name(4S)-6-bromo-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@H]1CC(C2CCOCC2)Oc2ccc(Br)cc21
InChIInChI=1S/C14H17BrO3/c15-10-1-2-13-11(7-10)12(16)8-14(18-13)9-3-5-17-6-4-9/h1-2,7,9,12,14,16H,3-6,8H2/t12-,14?/m0/s1
InChIKeyMVMNTUFIWYPBMR-NBFOIZRFSA-N
XLogP3.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-bromo-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (4S)-6-bromo-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol (CID 104951252) is (4S)-6-bromo-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (4S)-6-bromo-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (4S)-6-bromo-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol is O[C@H]1CC(C2CCOCC2)Oc2ccc(Br)cc21.
What is the InChIKey of (4S)-6-bromo-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is MVMNTUFIWYPBMR-NBFOIZRFSA-N. The full InChI is InChI=1S/C14H17BrO3/c15-10-1-2-13-11(7-10)12(16)8-14(18-13)9-3-5-17-6-4-9/h1-2,7,9,12,14,16H,3-6,8H2/t12-,14?/m0/s1.
What are the key properties of (4S)-6-bromo-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol?
(4S)-6-bromo-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 313.19 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-bromo-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 104951252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).