(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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Related Compounds

3,5-dihydroxy-7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one
CID 45359375
methyl 6-[(1S)-1,4-dihydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 169491868
7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 11118869
3-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylphenyl)-5,7-dimethyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 134943880
2,5-dihydroxy-6-methoxy-4-methyl-3-(3-methylbut-2-enyl)benzaldehyde
CID 91249519
(2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 15895373
(2S,3R)-3,5,7-trihydroxy-8-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 163015493
2,4,9-trihydroxy-5,6-dimethoxy-7-methyl-8-(3-methylbut-2-enyl)-2-(2-oxopropyl)phenalene-1,3-dione
CID 162842870
(2S)-5,7-dihydroxy-2,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 162885818
7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 142962688
(3R)-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 162989731
3-O-[4-hydroxy-2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)phenyl] 1-O-methyl propanedioate
CID 89003312

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).