(3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3-hydroxy-5-methoxy-2-benzofuran-1-one

C24H30O7 — CID 163015250

IUPAC(3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3-hydroxy-5-methoxy-2-benzofuran-1-one
SMILESCCCCCc1cc(O)cc(O)c1Oc1cc(OC)cc2c1C(=O)O[C@]2(O)CCCC
InChIInChI=1S/C24H30O7/c1-4-6-8-9-15-11-16(25)12-19(26)22(15)30-20-14-17(29-3)13-18-21(20)23(27)31-24(18,28)10-7-5-2/h11-14,25-26,28H,4-10H2,1-3H3/t24-/m1/s1
InChIKeyPDZXHKSZUJKQQU-XMMPIXPASA-N
MW430.50 g/mol
LogP5.14
Rot. Bonds10

About (3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3-hydroxy-5-methoxy-2-benzofuran-1-one

(3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3-hydroxy-5-methoxy-2-benzofuran-1-one (PubChem CID 163015250) has the molecular formula C24H30O7 and a molecular weight of 430.50 g/mol. Its IUPAC name is (3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3-hydroxy-5-methoxy-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3-hydroxy-5-methoxy-2-benzofuran-1-one
PubChem CID163015250
Molecular FormulaC24H30O7
Molecular Weight430.50 g/mol
Exact Mass430.20
IUPAC Name(3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3-hydroxy-5-methoxy-2-benzofuran-1-one
SMILESCCCCCc1cc(O)cc(O)c1Oc1cc(OC)cc2c1C(=O)O[C@]2(O)CCCC
InChIInChI=1S/C24H30O7/c1-4-6-8-9-15-11-16(25)12-19(26)22(15)30-20-14-17(29-3)13-18-21(20)23(27)31-24(18,28)10-7-5-2/h11-14,25-26,28H,4-10H2,1-3H3/t24-/m1/s1
InChIKeyPDZXHKSZUJKQQU-XMMPIXPASA-N
XLogP5.14
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3-hydroxy-5-methoxy-2-benzofuran-1-one with MolForge

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Launch Full Analysis

Related Compounds

benzyl 3-hydroxy-4-methyl-2-pentyl-6-phenylmethoxybenzoate;3-butyl-3-hydroxy-7-(2-hydroxy-4-methyl-6-pentylphenoxy)-5-methoxy-2-benzofuran-1-one;3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid;2-iodo-4-methyl-6-pentanoylbenzoic acid;2-methyl-6-pentyl-4-phenylmethoxyphenol
CID 159581785
8-[2,4-dihydroxy-6-(2-oxoheptyl)phenoxy]-6-methoxy-3-pentylisochromen-1-one
CID 133188375
8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one
CID 38356110
8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentyl-1H-quinolin-2-one
CID 129247224
8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentyl-2H-isoquinolin-1-one
CID 163339301
5-pentyl-4-propan-2-yloxybenzene-1,3-diol
CID 118547749
2,4-dimethoxy-6-pentylphenol
CID 13197794
8-(2,4-dihydroxy-6-pentylphenoxy)-3-pentyl-1,2-dihydroquinoline-2,6-diol
CID 139383120
2,6-di(undecyl)benzene-1,4-diol
CID 139946395
2,6-di(tridecyl)benzene-1,4-diol
CID 19033571
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
2,4-dimethoxy-6-pentylbenzoic acid
CID 12658769

Frequently Asked Questions

What is the IUPAC name of (3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3-hydroxy-5-methoxy-2-benzofuran-1-one?
The IUPAC name of (3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3-hydroxy-5-methoxy-2-benzofuran-1-one (CID 163015250) is (3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3-hydroxy-5-methoxy-2-benzofuran-1-one.
What is the SMILES notation for (3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3-hydroxy-5-methoxy-2-benzofuran-1-one?
The canonical SMILES for (3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3-hydroxy-5-methoxy-2-benzofuran-1-one is CCCCCc1cc(O)cc(O)c1Oc1cc(OC)cc2c1C(=O)O[C@]2(O)CCCC.
What is the InChIKey of (3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3-hydroxy-5-methoxy-2-benzofuran-1-one?
The InChIKey is PDZXHKSZUJKQQU-XMMPIXPASA-N. The full InChI is InChI=1S/C24H30O7/c1-4-6-8-9-15-11-16(25)12-19(26)22(15)30-20-14-17(29-3)13-18-21(20)23(27)31-24(18,28)10-7-5-2/h11-14,25-26,28H,4-10H2,1-3H3/t24-/m1/s1.
What are the key properties of (3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3-hydroxy-5-methoxy-2-benzofuran-1-one?
(3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3-hydroxy-5-methoxy-2-benzofuran-1-one has a molecular weight of 430.50 g/mol, XLogP of 5.14, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3-hydroxy-5-methoxy-2-benzofuran-1-one is sourced from PubChem (CID 163015250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).