(3R)-3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one

C15H18O5 — CID 162886472

IUPAC(3R)-3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
SMILESCOc1c(C)c(O)c(CC=C(C)C)c2c1C(=O)O[C@H]2O
InChIInChI=1S/C15H18O5/c1-7(2)5-6-9-10-11(15(18)20-14(10)17)13(19-4)8(3)12(9)16/h5,14,16-17H,6H2,1-4H3/t14-/m1/s1
InChIKeyREEGLVNJQGPQSY-CQSZACIVSA-N
MW278.30 g/mol
LogP2.38
Rot. Bonds3

About (3R)-3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one

(3R)-3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one (PubChem CID 162886472) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (3R)-3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
PubChem CID162886472
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(3R)-3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
SMILESCOc1c(C)c(O)c(CC=C(C)C)c2c1C(=O)O[C@H]2O
InChIInChI=1S/C15H18O5/c1-7(2)5-6-9-10-11(15(18)20-14(10)17)13(19-4)8(3)12(9)16/h5,14,16-17H,6H2,1-4H3/t14-/m1/s1
InChIKeyREEGLVNJQGPQSY-CQSZACIVSA-N
XLogP2.38
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3R)-3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one (CID 162886472) is (3R)-3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one is COc1c(C)c(O)c(CC=C(C)C)c2c1C(=O)O[C@H]2O.
What is the InChIKey of (3R)-3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one?
The InChIKey is REEGLVNJQGPQSY-CQSZACIVSA-N. The full InChI is InChI=1S/C15H18O5/c1-7(2)5-6-9-10-11(15(18)20-14(10)17)13(19-4)8(3)12(9)16/h5,14,16-17H,6H2,1-4H3/t14-/m1/s1.
What are the key properties of (3R)-3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one?
(3R)-3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one has a molecular weight of 278.30 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 162886472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).