3-[(2R)-2-[2,5-dioxo-4-(2-oxohexyl)furan-3-yl]heptyl]-4-(hydroxymethyl)furan-2,5-dione

C22H28O8 — CID 156582337

IUPAC3-[(2R)-2-[2,5-dioxo-4-(2-oxohexyl)furan-3-yl]heptyl]-4-(hydroxymethyl)furan-2,5-dione
SMILESCCCCC[C@H](CC1=C(CO)C(=O)OC1=O)C1=C(CC(=O)CCCC)C(=O)OC1=O
InChIInChI=1S/C22H28O8/c1-3-5-7-8-13(10-15-17(12-23)21(27)29-19(15)25)18-16(20(26)30-22(18)28)11-14(24)9-6-4-2/h13,23H,3-12H2,1-2H3/t13-/m1/s1
InChIKeyLEAYMUNMVYVBSI-CYBMUJFWSA-N
MW420.46 g/mol
LogP2.47
Rot. Bonds13

About 3-[(2R)-2-[2,5-dioxo-4-(2-oxohexyl)furan-3-yl]heptyl]-4-(hydroxymethyl)furan-2,5-dione

3-[(2R)-2-[2,5-dioxo-4-(2-oxohexyl)furan-3-yl]heptyl]-4-(hydroxymethyl)furan-2,5-dione (PubChem CID 156582337) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is 3-[(2R)-2-[2,5-dioxo-4-(2-oxohexyl)furan-3-yl]heptyl]-4-(hydroxymethyl)furan-2,5-dione.

Molecular Properties

Compound Name3-[(2R)-2-[2,5-dioxo-4-(2-oxohexyl)furan-3-yl]heptyl]-4-(hydroxymethyl)furan-2,5-dione
PubChem CID156582337
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name3-[(2R)-2-[2,5-dioxo-4-(2-oxohexyl)furan-3-yl]heptyl]-4-(hydroxymethyl)furan-2,5-dione
SMILESCCCCC[C@H](CC1=C(CO)C(=O)OC1=O)C1=C(CC(=O)CCCC)C(=O)OC1=O
InChIInChI=1S/C22H28O8/c1-3-5-7-8-13(10-15-17(12-23)21(27)29-19(15)25)18-16(20(26)30-22(18)28)11-14(24)9-6-4-2/h13,23H,3-12H2,1-2H3/t13-/m1/s1
InChIKeyLEAYMUNMVYVBSI-CYBMUJFWSA-N
XLogP2.47
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[(2R)-2-[2,5-dioxo-4-(2-oxohexyl)furan-3-yl]heptyl]-4-(hydroxymethyl)furan-2,5-dione with MolForge

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Related Compounds

[(3aR,4S,9S,10Z,11aS)-9-hydroxy-10-methyl-3,6-dimethylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137640128
ethyl 3-[(1S,5S)-5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]propanoate
CID 155542536
(6E,10S,11aR)-3-(hydroxymethyl)-6,10-dimethyl-4,5,8,10,11,11a-hexahydrocyclodeca[b]furan-2,9-dione
CID 23757251
(6E,10R,11aR)-3-(hydroxymethyl)-6,10-dimethyl-4,5,8,10,11,11a-hexahydrocyclodeca[b]furan-2,9-dione
CID 14543463
Nubenolide
CID 16088181
2-hydroxy-4-[(1R)-1-hydroxy-8-methyl-6-oxodecyl]-3-methyl-2H-furan-5-one
CID 132570971
(2R,3S)-2-hexyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
CID 44582371
(2R,3S)-2-heptyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
CID 44582372
(2R,3S)-2-octyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
CID 44582373
(2R,3S)-2-nonyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
CID 44582374
trans-4-Isopropylidene-2-decyl-5-oxo-tetrahydro-furan-3-carboxylic acid
CID 44582396
trans-4-Isopropylidene-2-undecyl-5-oxo-tetrahydrofuran-3-carboxylic acid
CID 44582397

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[2,5-dioxo-4-(2-oxohexyl)furan-3-yl]heptyl]-4-(hydroxymethyl)furan-2,5-dione?
The IUPAC name of 3-[(2R)-2-[2,5-dioxo-4-(2-oxohexyl)furan-3-yl]heptyl]-4-(hydroxymethyl)furan-2,5-dione (CID 156582337) is 3-[(2R)-2-[2,5-dioxo-4-(2-oxohexyl)furan-3-yl]heptyl]-4-(hydroxymethyl)furan-2,5-dione.
What is the SMILES notation for 3-[(2R)-2-[2,5-dioxo-4-(2-oxohexyl)furan-3-yl]heptyl]-4-(hydroxymethyl)furan-2,5-dione?
The canonical SMILES for 3-[(2R)-2-[2,5-dioxo-4-(2-oxohexyl)furan-3-yl]heptyl]-4-(hydroxymethyl)furan-2,5-dione is CCCCC[C@H](CC1=C(CO)C(=O)OC1=O)C1=C(CC(=O)CCCC)C(=O)OC1=O.
What is the InChIKey of 3-[(2R)-2-[2,5-dioxo-4-(2-oxohexyl)furan-3-yl]heptyl]-4-(hydroxymethyl)furan-2,5-dione?
The InChIKey is LEAYMUNMVYVBSI-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H28O8/c1-3-5-7-8-13(10-15-17(12-23)21(27)29-19(15)25)18-16(20(26)30-22(18)28)11-14(24)9-6-4-2/h13,23H,3-12H2,1-2H3/t13-/m1/s1.
What are the key properties of 3-[(2R)-2-[2,5-dioxo-4-(2-oxohexyl)furan-3-yl]heptyl]-4-(hydroxymethyl)furan-2,5-dione?
3-[(2R)-2-[2,5-dioxo-4-(2-oxohexyl)furan-3-yl]heptyl]-4-(hydroxymethyl)furan-2,5-dione has a molecular weight of 420.46 g/mol, XLogP of 2.47, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[2,5-dioxo-4-(2-oxohexyl)furan-3-yl]heptyl]-4-(hydroxymethyl)furan-2,5-dione is sourced from PubChem (CID 156582337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).