(3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one

C23H36O5 — CID 162933002

IUPAC(3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one
SMILESCOc1cc(O)cc2c1C(=O)O[C@@H]2CCCCCCCCCCCC[C@@H](C)O
InChIInChI=1S/C23H36O5/c1-17(24)13-11-9-7-5-3-4-6-8-10-12-14-20-19-15-18(25)16-21(27-2)22(19)23(26)28-20/h15-17,20,24-25H,3-14H2,1-2H3/t17-,20-/m1/s1
InChIKeyHOGOPIGGBBRWMT-YLJYHZDGSA-N
MW392.54 g/mol
LogP5.67
Rot. Bonds14

About (3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one

(3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one (PubChem CID 162933002) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is (3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one
PubChem CID162933002
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name(3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one
SMILESCOc1cc(O)cc2c1C(=O)O[C@@H]2CCCCCCCCCCCC[C@@H](C)O
InChIInChI=1S/C23H36O5/c1-17(24)13-11-9-7-5-3-4-6-8-10-12-14-20-19-15-18(25)16-21(27-2)22(19)23(26)28-20/h15-17,20,24-25H,3-14H2,1-2H3/t17-,20-/m1/s1
InChIKeyHOGOPIGGBBRWMT-YLJYHZDGSA-N
XLogP5.67
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(13-hydroxy-10-hydroxyiminotetradecyl)-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 139691285
3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-prop-2-ynoxy-3H-2-benzofuran-1-one
CID 139691277
3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-(2-methoxyethoxymethoxy)-3H-2-benzofuran-1-one
CID 139691281
3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 134864934
3-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]propanal
CID 11379691
methyl 2-(6-chloro-4-methoxy-3-oxo-1H-2-benzofuran-1-yl)acetate
CID 132603382
(3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one
CID 71665535
5,7-dimethoxy-3-[6-[(2S)-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]hexyl]-3H-2-benzofuran-1-one
CID 10251457
(3R)-7-methoxy-5-methyl-3-[5-[(2R)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one
CID 58535226
(3R)-5,7-dimethoxy-3-[5-[(2S,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one
CID 44576603
1-acetyl-3-[1-[8-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]octyl]piperidin-4-yl]imidazolidin-2-one
CID 24811781
7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-[(2-methylpropan-2-yl)oxy]-3H-2-benzofuran-1-one
CID 139691292

Frequently Asked Questions

What is the IUPAC name of (3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one (CID 162933002) is (3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one is COc1cc(O)cc2c1C(=O)O[C@@H]2CCCCCCCCCCCC[C@@H](C)O.
What is the InChIKey of (3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one?
The InChIKey is HOGOPIGGBBRWMT-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H36O5/c1-17(24)13-11-9-7-5-3-4-6-8-10-12-14-20-19-15-18(25)16-21(27-2)22(19)23(26)28-20/h15-17,20,24-25H,3-14H2,1-2H3/t17-,20-/m1/s1.
What are the key properties of (3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one?
(3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one has a molecular weight of 392.54 g/mol, XLogP of 5.67, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 162933002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).