2-(5,6-dioxo-2,3,4,8-tetrahydrofuro[3,4-b]oxepin-8-yl)acetic acid

C10H10O6 — CID 162920814

IUPAC2-(5,6-dioxo-2,3,4,8-tetrahydrofuro[3,4-b]oxepin-8-yl)acetic acid
SMILESO=C(O)CC1OC(=O)C2=C1OCCCC2=O
InChIInChI=1S/C10H10O6/c11-5-2-1-3-15-9-6(4-7(12)13)16-10(14)8(5)9/h6H,1-4H2,(H,12,13)
InChIKeySTASDEBCLZPNAY-UHFFFAOYSA-N
MW226.18 g/mol
LogP0.02
Rot. Bonds2

About 2-(5,6-dioxo-2,3,4,8-tetrahydrofuro[3,4-b]oxepin-8-yl)acetic acid

2-(5,6-dioxo-2,3,4,8-tetrahydrofuro[3,4-b]oxepin-8-yl)acetic acid (PubChem CID 162920814) has the molecular formula C10H10O6 and a molecular weight of 226.18 g/mol. Its IUPAC name is 2-(5,6-dioxo-2,3,4,8-tetrahydrofuro[3,4-b]oxepin-8-yl)acetic acid.

Molecular Properties

Compound Name2-(5,6-dioxo-2,3,4,8-tetrahydrofuro[3,4-b]oxepin-8-yl)acetic acid
PubChem CID162920814
Molecular FormulaC10H10O6
Molecular Weight226.18 g/mol
Exact Mass226.05
IUPAC Name2-(5,6-dioxo-2,3,4,8-tetrahydrofuro[3,4-b]oxepin-8-yl)acetic acid
SMILESO=C(O)CC1OC(=O)C2=C1OCCCC2=O
InChIInChI=1S/C10H10O6/c11-5-2-1-3-15-9-6(4-7(12)13)16-10(14)8(5)9/h6H,1-4H2,(H,12,13)
InChIKeySTASDEBCLZPNAY-UHFFFAOYSA-N
XLogP0.02
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,5-Dihydro-3-hydroxy-5-oxo-4-(1-oxobutyl)-2-furanacetic acid
CID 54687841
2-(4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid
CID 54715093
Carlosic acid methyl ester
CID 122391261
(2S,8R)-2-ethyl-8-methyl-2,3,4,8-tetrahydrofuro[3,4-b]oxepine-5,6-dione
CID 162984061
2-[(2R)-4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid
CID 163031854
4-[(2R)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-yl]-4-oxobutanoic acid
CID 101289813
(2R)-3-hydroxy-4-(4-hydroxybutanoyl)-2-methyl-2H-furan-5-one
CID 134860889
Viridicatic acid
CID 54693539
2-(4-butanoyl-3-oxido-5-oxo-2H-furan-2-yl)acetate
CID 21676397
(+/-)-Carlosic acid
CID 54707641
methyl 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetate
CID 162821654
4-butanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
CID 153282823

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dioxo-2,3,4,8-tetrahydrofuro[3,4-b]oxepin-8-yl)acetic acid?
The IUPAC name of 2-(5,6-dioxo-2,3,4,8-tetrahydrofuro[3,4-b]oxepin-8-yl)acetic acid (CID 162920814) is 2-(5,6-dioxo-2,3,4,8-tetrahydrofuro[3,4-b]oxepin-8-yl)acetic acid.
What is the SMILES notation for 2-(5,6-dioxo-2,3,4,8-tetrahydrofuro[3,4-b]oxepin-8-yl)acetic acid?
The canonical SMILES for 2-(5,6-dioxo-2,3,4,8-tetrahydrofuro[3,4-b]oxepin-8-yl)acetic acid is O=C(O)CC1OC(=O)C2=C1OCCCC2=O.
What is the InChIKey of 2-(5,6-dioxo-2,3,4,8-tetrahydrofuro[3,4-b]oxepin-8-yl)acetic acid?
The InChIKey is STASDEBCLZPNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O6/c11-5-2-1-3-15-9-6(4-7(12)13)16-10(14)8(5)9/h6H,1-4H2,(H,12,13).
What are the key properties of 2-(5,6-dioxo-2,3,4,8-tetrahydrofuro[3,4-b]oxepin-8-yl)acetic acid?
2-(5,6-dioxo-2,3,4,8-tetrahydrofuro[3,4-b]oxepin-8-yl)acetic acid has a molecular weight of 226.18 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dioxo-2,3,4,8-tetrahydrofuro[3,4-b]oxepin-8-yl)acetic acid is sourced from PubChem (CID 162920814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).