prop-2-enyl 2-[(2R,4R)-6,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetate

C15H16Cl2O4 — CID 14773457

IUPACprop-2-enyl 2-[(2R,4R)-6,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetate
SMILESC=CCOC(=O)C[C@]1(O)C[C@@H](C)Oc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C15H16Cl2O4/c1-3-4-20-14(18)8-15(19)7-9(2)21-13-6-12(17)11(16)5-10(13)15/h3,5-6,9,19H,1,4,7-8H2,2H3/t9-,15-/m1/s1
InChIKeyPYKULNXLPKLHQX-RFAUZJTJSA-N
MW331.20 g/mol
LogP3.47
Rot. Bonds4

About prop-2-enyl 2-[(2R,4R)-6,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetate

prop-2-enyl 2-[(2R,4R)-6,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetate (PubChem CID 14773457) has the molecular formula C15H16Cl2O4 and a molecular weight of 331.20 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,4R)-6,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2R,4R)-6,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetate
PubChem CID14773457
Molecular FormulaC15H16Cl2O4
Molecular Weight331.20 g/mol
Exact Mass330.04
IUPAC Nameprop-2-enyl 2-[(2R,4R)-6,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetate
SMILESC=CCOC(=O)C[C@]1(O)C[C@@H](C)Oc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C15H16Cl2O4/c1-3-4-20-14(18)8-15(19)7-9(2)21-13-6-12(17)11(16)5-10(13)15/h3,5-6,9,19H,1,4,7-8H2,2H3/t9-,15-/m1/s1
InChIKeyPYKULNXLPKLHQX-RFAUZJTJSA-N
XLogP3.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2R,4R)-6,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetate?
The IUPAC name of prop-2-enyl 2-[(2R,4R)-6,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetate (CID 14773457) is prop-2-enyl 2-[(2R,4R)-6,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetate.
What is the SMILES notation for prop-2-enyl 2-[(2R,4R)-6,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetate?
The canonical SMILES for prop-2-enyl 2-[(2R,4R)-6,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetate is C=CCOC(=O)C[C@]1(O)C[C@@H](C)Oc2cc(Cl)c(Cl)cc21.
What is the InChIKey of prop-2-enyl 2-[(2R,4R)-6,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetate?
The InChIKey is PYKULNXLPKLHQX-RFAUZJTJSA-N. The full InChI is InChI=1S/C15H16Cl2O4/c1-3-4-20-14(18)8-15(19)7-9(2)21-13-6-12(17)11(16)5-10(13)15/h3,5-6,9,19H,1,4,7-8H2,2H3/t9-,15-/m1/s1.
What are the key properties of prop-2-enyl 2-[(2R,4R)-6,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetate?
prop-2-enyl 2-[(2R,4R)-6,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetate has a molecular weight of 331.20 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(2R,4R)-6,7-dichloro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetate is sourced from PubChem (CID 14773457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).