3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-(2-methoxyethoxymethoxy)-3H-2-benzofuran-1-one

C27H42O8 — CID 139691281

IUPAC3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-(2-methoxyethoxymethoxy)-3H-2-benzofuran-1-one
SMILESCOCCOCOc1cc(OC)c2c(c1)C(CCCCCCCCCC(=O)CCC(C)O)OC2=O
InChIInChI=1S/C27H42O8/c1-20(28)13-14-21(29)11-9-7-5-4-6-8-10-12-24-23-17-22(34-19-33-16-15-31-2)18-25(32-3)26(23)27(30)35-24/h17-18,20,24,28H,4-16,19H2,1-3H3
InChIKeyCPYYXXJTIVYZAT-UHFFFAOYSA-N
MW494.63 g/mol
LogP5.15
Rot. Bonds20

About 3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-(2-methoxyethoxymethoxy)-3H-2-benzofuran-1-one

3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-(2-methoxyethoxymethoxy)-3H-2-benzofuran-1-one (PubChem CID 139691281) has the molecular formula C27H42O8 and a molecular weight of 494.63 g/mol. Its IUPAC name is 3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-(2-methoxyethoxymethoxy)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-(2-methoxyethoxymethoxy)-3H-2-benzofuran-1-one
PubChem CID139691281
Molecular FormulaC27H42O8
Molecular Weight494.63 g/mol
Exact Mass494.29
IUPAC Name3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-(2-methoxyethoxymethoxy)-3H-2-benzofuran-1-one
SMILESCOCCOCOc1cc(OC)c2c(c1)C(CCCCCCCCCC(=O)CCC(C)O)OC2=O
InChIInChI=1S/C27H42O8/c1-20(28)13-14-21(29)11-9-7-5-4-6-8-10-12-24-23-17-22(34-19-33-16-15-31-2)18-25(32-3)26(23)27(30)35-24/h17-18,20,24,28H,4-16,19H2,1-3H3
InChIKeyCPYYXXJTIVYZAT-UHFFFAOYSA-N
XLogP5.15
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-prop-2-ynoxy-3H-2-benzofuran-1-one
CID 139691277
3-(13-hydroxy-10-hydroxyiminotetradecyl)-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 139691285
(3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one
CID 162933002
5,7-dimethoxy-3-[6-[(2S)-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]hexyl]-3H-2-benzofuran-1-one
CID 10251457
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
5,7-dimethoxy-3-[2-(6-piperidin-1-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one
CID 139747386
methyl 2-(6-chloro-4-methoxy-3-oxo-1H-2-benzofuran-1-yl)acetate
CID 132603382
3-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 20571343
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
methyl 4-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dimethoxybenzoate
CID 5324642
2-(10-hydroxy-6-oxoundecyl)-4,6-bis(phenylmethoxy)benzoic acid
CID 150939552
(3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one
CID 71665535

Frequently Asked Questions

What is the IUPAC name of 3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-(2-methoxyethoxymethoxy)-3H-2-benzofuran-1-one?
The IUPAC name of 3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-(2-methoxyethoxymethoxy)-3H-2-benzofuran-1-one (CID 139691281) is 3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-(2-methoxyethoxymethoxy)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-(2-methoxyethoxymethoxy)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-(2-methoxyethoxymethoxy)-3H-2-benzofuran-1-one is COCCOCOc1cc(OC)c2c(c1)C(CCCCCCCCCC(=O)CCC(C)O)OC2=O.
What is the InChIKey of 3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-(2-methoxyethoxymethoxy)-3H-2-benzofuran-1-one?
The InChIKey is CPYYXXJTIVYZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O8/c1-20(28)13-14-21(29)11-9-7-5-4-6-8-10-12-24-23-17-22(34-19-33-16-15-31-2)18-25(32-3)26(23)27(30)35-24/h17-18,20,24,28H,4-16,19H2,1-3H3.
What are the key properties of 3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-(2-methoxyethoxymethoxy)-3H-2-benzofuran-1-one?
3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-(2-methoxyethoxymethoxy)-3H-2-benzofuran-1-one has a molecular weight of 494.63 g/mol, XLogP of 5.15, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-(2-methoxyethoxymethoxy)-3H-2-benzofuran-1-one is sourced from PubChem (CID 139691281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).