3,8-dihydroxy-4-propan-2-yloxychromen-2-one

C12H12O5 — CID 19929905

IUPAC3,8-dihydroxy-4-propan-2-yloxychromen-2-one
SMILESCC(C)Oc1c(O)c(=O)oc2c(O)cccc12
InChIInChI=1S/C12H12O5/c1-6(2)16-11-7-4-3-5-8(13)10(7)17-12(15)9(11)14/h3-6,13-14H,1-2H3
InChIKeyJEUPZJDWDWRBNH-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.99
Rot. Bonds2

About 3,8-dihydroxy-4-propan-2-yloxychromen-2-one

3,8-dihydroxy-4-propan-2-yloxychromen-2-one (PubChem CID 19929905) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 3,8-dihydroxy-4-propan-2-yloxychromen-2-one.

Molecular Properties

Compound Name3,8-dihydroxy-4-propan-2-yloxychromen-2-one
PubChem CID19929905
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name3,8-dihydroxy-4-propan-2-yloxychromen-2-one
SMILESCC(C)Oc1c(O)c(=O)oc2c(O)cccc12
InChIInChI=1S/C12H12O5/c1-6(2)16-11-7-4-3-5-8(13)10(7)17-12(15)9(11)14/h3-6,13-14H,1-2H3
InChIKeyJEUPZJDWDWRBNH-UHFFFAOYSA-N
XLogP1.99
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,8-dihydroxy-4-propan-2-yloxychromen-2-one?
The IUPAC name of 3,8-dihydroxy-4-propan-2-yloxychromen-2-one (CID 19929905) is 3,8-dihydroxy-4-propan-2-yloxychromen-2-one.
What is the SMILES notation for 3,8-dihydroxy-4-propan-2-yloxychromen-2-one?
The canonical SMILES for 3,8-dihydroxy-4-propan-2-yloxychromen-2-one is CC(C)Oc1c(O)c(=O)oc2c(O)cccc12.
What is the InChIKey of 3,8-dihydroxy-4-propan-2-yloxychromen-2-one?
The InChIKey is JEUPZJDWDWRBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-6(2)16-11-7-4-3-5-8(13)10(7)17-12(15)9(11)14/h3-6,13-14H,1-2H3.
What are the key properties of 3,8-dihydroxy-4-propan-2-yloxychromen-2-one?
3,8-dihydroxy-4-propan-2-yloxychromen-2-one has a molecular weight of 236.22 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dihydroxy-4-propan-2-yloxychromen-2-one is sourced from PubChem (CID 19929905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).