(3S,4R)-6-bromo-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene

C14H13BrO — CID 11369434

IUPAC(3S,4R)-6-bromo-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene
SMILESC#C[C@@H]1c2cc(Br)ccc2OC[C@@H]1C(=C)C
InChIInChI=1S/C14H13BrO/c1-4-11-12-7-10(15)5-6-14(12)16-8-13(11)9(2)3/h1,5-7,11,13H,2,8H2,3H3/t11-,13-/m1/s1
InChIKeyZOKGFVQDFBFSKC-DGCLKSJQSA-N
MW277.16 g/mol
LogP3.75
Rot. Bonds1

About (3S,4R)-6-bromo-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene

(3S,4R)-6-bromo-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene (PubChem CID 11369434) has the molecular formula C14H13BrO and a molecular weight of 277.16 g/mol. Its IUPAC name is (3S,4R)-6-bromo-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name(3S,4R)-6-bromo-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene
PubChem CID11369434
Molecular FormulaC14H13BrO
Molecular Weight277.16 g/mol
Exact Mass276.01
IUPAC Name(3S,4R)-6-bromo-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene
SMILESC#C[C@@H]1c2cc(Br)ccc2OC[C@@H]1C(=C)C
InChIInChI=1S/C14H13BrO/c1-4-11-12-7-10(15)5-6-14(12)16-8-13(11)9(2)3/h1,5-7,11,13H,2,8H2,3H3/t11-,13-/m1/s1
InChIKeyZOKGFVQDFBFSKC-DGCLKSJQSA-N
XLogP3.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-6-bromo-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene?
The IUPAC name of (3S,4R)-6-bromo-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene (CID 11369434) is (3S,4R)-6-bromo-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene.
What is the SMILES notation for (3S,4R)-6-bromo-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene?
The canonical SMILES for (3S,4R)-6-bromo-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene is C#C[C@@H]1c2cc(Br)ccc2OC[C@@H]1C(=C)C.
What is the InChIKey of (3S,4R)-6-bromo-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene?
The InChIKey is ZOKGFVQDFBFSKC-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H13BrO/c1-4-11-12-7-10(15)5-6-14(12)16-8-13(11)9(2)3/h1,5-7,11,13H,2,8H2,3H3/t11-,13-/m1/s1.
What are the key properties of (3S,4R)-6-bromo-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene?
(3S,4R)-6-bromo-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene has a molecular weight of 277.16 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-6-bromo-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene is sourced from PubChem (CID 11369434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).