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

C14H14O — CID 12066849

IUPAC(3S,4R)-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene
SMILESC#C[C@@H]1c2ccccc2OC[C@@H]1C(=C)C
InChIInChI=1S/C14H14O/c1-4-11-12-7-5-6-8-14(12)15-9-13(11)10(2)3/h1,5-8,11,13H,2,9H2,3H3/t11-,13-/m1/s1
InChIKeyCZXSKXPYKSYOJX-DGCLKSJQSA-N
MW198.26 g/mol
LogP2.99
Rot. Bonds1

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

(3S,4R)-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene (PubChem CID 12066849) has the molecular formula C14H14O and a molecular weight of 198.26 g/mol. Its IUPAC name is (3S,4R)-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name(3S,4R)-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene
PubChem CID12066849
Molecular FormulaC14H14O
Molecular Weight198.26 g/mol
Exact Mass198.10
IUPAC Name(3S,4R)-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene
SMILESC#C[C@@H]1c2ccccc2OC[C@@H]1C(=C)C
InChIInChI=1S/C14H14O/c1-4-11-12-7-5-6-8-14(12)15-9-13(11)10(2)3/h1,5-8,11,13H,2,9H2,3H3/t11-,13-/m1/s1
InChIKeyCZXSKXPYKSYOJX-DGCLKSJQSA-N
XLogP2.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.99
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)-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene?
The IUPAC name of (3S,4R)-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene (CID 12066849) is (3S,4R)-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene.
What is the SMILES notation for (3S,4R)-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene?
The canonical SMILES for (3S,4R)-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene is C#C[C@@H]1c2ccccc2OC[C@@H]1C(=C)C.
What is the InChIKey of (3S,4R)-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene?
The InChIKey is CZXSKXPYKSYOJX-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H14O/c1-4-11-12-7-5-6-8-14(12)15-9-13(11)10(2)3/h1,5-8,11,13H,2,9H2,3H3/t11-,13-/m1/s1.
What are the key properties of (3S,4R)-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene?
(3S,4R)-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene has a molecular weight of 198.26 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene is sourced from PubChem (CID 12066849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).