(4R,5R)-9-hydroxy-4-[(3-hydroxyphenyl)methyl]-5-methyl-2-oxabicyclo[5.2.2]undeca-1(9),7,10-trien-3-one

C18H18O4 — CID 91419042

IUPAC(4R,5R)-9-hydroxy-4-[(3-hydroxyphenyl)methyl]-5-methyl-2-oxabicyclo[5.2.2]undeca-1(9),7,10-trien-3-one
SMILESC[C@@H]1Cc2ccc(c(O)c2)OC(=O)[C@@H]1Cc1cccc(O)c1
InChIInChI=1S/C18H18O4/c1-11-7-13-5-6-17(16(20)10-13)22-18(21)15(11)9-12-3-2-4-14(19)8-12/h2-6,8,10-11,15,19-20H,7,9H2,1H3/t11-,15-/m1/s1
InChIKeyAHYOULQPPBPFDM-IAQYHMDHSA-N
MW298.34 g/mol
LogP3.05
Rot. Bonds2

About (4R,5R)-9-hydroxy-4-[(3-hydroxyphenyl)methyl]-5-methyl-2-oxabicyclo[5.2.2]undeca-1(9),7,10-trien-3-one

(4R,5R)-9-hydroxy-4-[(3-hydroxyphenyl)methyl]-5-methyl-2-oxabicyclo[5.2.2]undeca-1(9),7,10-trien-3-one (PubChem CID 91419042) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (4R,5R)-9-hydroxy-4-[(3-hydroxyphenyl)methyl]-5-methyl-2-oxabicyclo[5.2.2]undeca-1(9),7,10-trien-3-one.

Molecular Properties

Compound Name(4R,5R)-9-hydroxy-4-[(3-hydroxyphenyl)methyl]-5-methyl-2-oxabicyclo[5.2.2]undeca-1(9),7,10-trien-3-one
PubChem CID91419042
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(4R,5R)-9-hydroxy-4-[(3-hydroxyphenyl)methyl]-5-methyl-2-oxabicyclo[5.2.2]undeca-1(9),7,10-trien-3-one
SMILESC[C@@H]1Cc2ccc(c(O)c2)OC(=O)[C@@H]1Cc1cccc(O)c1
InChIInChI=1S/C18H18O4/c1-11-7-13-5-6-17(16(20)10-13)22-18(21)15(11)9-12-3-2-4-14(19)8-12/h2-6,8,10-11,15,19-20H,7,9H2,1H3/t11-,15-/m1/s1
InChIKeyAHYOULQPPBPFDM-IAQYHMDHSA-N
XLogP3.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (4R,5R)-9-hydroxy-4-[(3-hydroxyphenyl)methyl]-5-methyl-2-oxabicyclo[5.2.2]undeca-1(9),7,10-trien-3-one?
The IUPAC name of (4R,5R)-9-hydroxy-4-[(3-hydroxyphenyl)methyl]-5-methyl-2-oxabicyclo[5.2.2]undeca-1(9),7,10-trien-3-one (CID 91419042) is (4R,5R)-9-hydroxy-4-[(3-hydroxyphenyl)methyl]-5-methyl-2-oxabicyclo[5.2.2]undeca-1(9),7,10-trien-3-one.
What is the SMILES notation for (4R,5R)-9-hydroxy-4-[(3-hydroxyphenyl)methyl]-5-methyl-2-oxabicyclo[5.2.2]undeca-1(9),7,10-trien-3-one?
The canonical SMILES for (4R,5R)-9-hydroxy-4-[(3-hydroxyphenyl)methyl]-5-methyl-2-oxabicyclo[5.2.2]undeca-1(9),7,10-trien-3-one is C[C@@H]1Cc2ccc(c(O)c2)OC(=O)[C@@H]1Cc1cccc(O)c1.
What is the InChIKey of (4R,5R)-9-hydroxy-4-[(3-hydroxyphenyl)methyl]-5-methyl-2-oxabicyclo[5.2.2]undeca-1(9),7,10-trien-3-one?
The InChIKey is AHYOULQPPBPFDM-IAQYHMDHSA-N. The full InChI is InChI=1S/C18H18O4/c1-11-7-13-5-6-17(16(20)10-13)22-18(21)15(11)9-12-3-2-4-14(19)8-12/h2-6,8,10-11,15,19-20H,7,9H2,1H3/t11-,15-/m1/s1.
What are the key properties of (4R,5R)-9-hydroxy-4-[(3-hydroxyphenyl)methyl]-5-methyl-2-oxabicyclo[5.2.2]undeca-1(9),7,10-trien-3-one?
(4R,5R)-9-hydroxy-4-[(3-hydroxyphenyl)methyl]-5-methyl-2-oxabicyclo[5.2.2]undeca-1(9),7,10-trien-3-one has a molecular weight of 298.34 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-9-hydroxy-4-[(3-hydroxyphenyl)methyl]-5-methyl-2-oxabicyclo[5.2.2]undeca-1(9),7,10-trien-3-one is sourced from PubChem (CID 91419042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).