3,4,5-trihydroxy-1,8-di(propan-2-yl)benzo[7]annulen-6-one

C17H20O4 — CID 58177511

IUPAC3,4,5-trihydroxy-1,8-di(propan-2-yl)benzo[7]annulen-6-one
SMILESCC(C)c1cc(=O)c(O)c2c(O)c(O)cc(C(C)C)c2c1
InChIInChI=1S/C17H20O4/c1-8(2)10-5-12-11(9(3)4)7-14(19)17(21)15(12)16(20)13(18)6-10/h5-9,19,21H,1-4H3,(H,18,20)
InChIKeyOTSUSHHCVSUVRD-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.56
Rot. Bonds2

About 3,4,5-trihydroxy-1,8-di(propan-2-yl)benzo[7]annulen-6-one

3,4,5-trihydroxy-1,8-di(propan-2-yl)benzo[7]annulen-6-one (PubChem CID 58177511) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 3,4,5-trihydroxy-1,8-di(propan-2-yl)benzo[7]annulen-6-one.

Molecular Properties

Compound Name3,4,5-trihydroxy-1,8-di(propan-2-yl)benzo[7]annulen-6-one
PubChem CID58177511
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name3,4,5-trihydroxy-1,8-di(propan-2-yl)benzo[7]annulen-6-one
SMILESCC(C)c1cc(=O)c(O)c2c(O)c(O)cc(C(C)C)c2c1
InChIInChI=1S/C17H20O4/c1-8(2)10-5-12-11(9(3)4)7-14(19)17(21)15(12)16(20)13(18)6-10/h5-9,19,21H,1-4H3,(H,18,20)
InChIKeyOTSUSHHCVSUVRD-UHFFFAOYSA-N
XLogP3.56
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-1,8-di(propan-2-yl)benzo[7]annulen-6-one?
The IUPAC name of 3,4,5-trihydroxy-1,8-di(propan-2-yl)benzo[7]annulen-6-one (CID 58177511) is 3,4,5-trihydroxy-1,8-di(propan-2-yl)benzo[7]annulen-6-one.
What is the SMILES notation for 3,4,5-trihydroxy-1,8-di(propan-2-yl)benzo[7]annulen-6-one?
The canonical SMILES for 3,4,5-trihydroxy-1,8-di(propan-2-yl)benzo[7]annulen-6-one is CC(C)c1cc(=O)c(O)c2c(O)c(O)cc(C(C)C)c2c1.
What is the InChIKey of 3,4,5-trihydroxy-1,8-di(propan-2-yl)benzo[7]annulen-6-one?
The InChIKey is OTSUSHHCVSUVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-8(2)10-5-12-11(9(3)4)7-14(19)17(21)15(12)16(20)13(18)6-10/h5-9,19,21H,1-4H3,(H,18,20).
What are the key properties of 3,4,5-trihydroxy-1,8-di(propan-2-yl)benzo[7]annulen-6-one?
3,4,5-trihydroxy-1,8-di(propan-2-yl)benzo[7]annulen-6-one has a molecular weight of 288.34 g/mol, XLogP of 3.56, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-1,8-di(propan-2-yl)benzo[7]annulen-6-one is sourced from PubChem (CID 58177511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).