(3S,4R)-3-methyl-4-propanoyl-3,4-dihydrochromen-2-one

C13H14O3 — CID 101158783

IUPAC(3S,4R)-3-methyl-4-propanoyl-3,4-dihydrochromen-2-one
SMILESCCC(=O)[C@H]1c2ccccc2OC(=O)[C@H]1C
InChIInChI=1S/C13H14O3/c1-3-10(14)12-8(2)13(15)16-11-7-5-4-6-9(11)12/h4-8,12H,3H2,1-2H3/t8-,12+/m0/s1
InChIKeyJIENMYRLPMQVTM-QPUJVOFHSA-N
MW218.25 g/mol
LogP2.30
Rot. Bonds2

About (3S,4R)-3-methyl-4-propanoyl-3,4-dihydrochromen-2-one

(3S,4R)-3-methyl-4-propanoyl-3,4-dihydrochromen-2-one (PubChem CID 101158783) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (3S,4R)-3-methyl-4-propanoyl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(3S,4R)-3-methyl-4-propanoyl-3,4-dihydrochromen-2-one
PubChem CID101158783
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(3S,4R)-3-methyl-4-propanoyl-3,4-dihydrochromen-2-one
SMILESCCC(=O)[C@H]1c2ccccc2OC(=O)[C@H]1C
InChIInChI=1S/C13H14O3/c1-3-10(14)12-8(2)13(15)16-11-7-5-4-6-9(11)12/h4-8,12H,3H2,1-2H3/t8-,12+/m0/s1
InChIKeyJIENMYRLPMQVTM-QPUJVOFHSA-N
XLogP2.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-methyl-4-propanoyl-3,4-dihydrochromen-2-one?
The IUPAC name of (3S,4R)-3-methyl-4-propanoyl-3,4-dihydrochromen-2-one (CID 101158783) is (3S,4R)-3-methyl-4-propanoyl-3,4-dihydrochromen-2-one.
What is the SMILES notation for (3S,4R)-3-methyl-4-propanoyl-3,4-dihydrochromen-2-one?
The canonical SMILES for (3S,4R)-3-methyl-4-propanoyl-3,4-dihydrochromen-2-one is CCC(=O)[C@H]1c2ccccc2OC(=O)[C@H]1C.
What is the InChIKey of (3S,4R)-3-methyl-4-propanoyl-3,4-dihydrochromen-2-one?
The InChIKey is JIENMYRLPMQVTM-QPUJVOFHSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-10(14)12-8(2)13(15)16-11-7-5-4-6-9(11)12/h4-8,12H,3H2,1-2H3/t8-,12+/m0/s1.
What are the key properties of (3S,4R)-3-methyl-4-propanoyl-3,4-dihydrochromen-2-one?
(3S,4R)-3-methyl-4-propanoyl-3,4-dihydrochromen-2-one has a molecular weight of 218.25 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-methyl-4-propanoyl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 101158783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).