methyl (2S)-3-oxo-2-[(2S)-4-oxopentan-2-yl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-carboxylate

C15H22O5 — CID 154718117

IUPACmethyl (2S)-3-oxo-2-[(2S)-4-oxopentan-2-yl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-carboxylate
SMILESCOC(=O)[C@@]1([C@@H](C)CC(C)=O)OC2CCCCC2C1=O
InChIInChI=1S/C15H22O5/c1-9(8-10(2)16)15(14(18)19-3)13(17)11-6-4-5-7-12(11)20-15/h9,11-12H,4-8H2,1-3H3/t9-,11?,12?,15-/m0/s1
InChIKeyONSONJPMMGLXKH-HCWXADSOSA-N
MW282.34 g/mol
LogP1.67
Rot. Bonds4

About methyl (2S)-3-oxo-2-[(2S)-4-oxopentan-2-yl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-carboxylate

methyl (2S)-3-oxo-2-[(2S)-4-oxopentan-2-yl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-carboxylate (PubChem CID 154718117) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl (2S)-3-oxo-2-[(2S)-4-oxopentan-2-yl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-3-oxo-2-[(2S)-4-oxopentan-2-yl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-carboxylate
PubChem CID154718117
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namemethyl (2S)-3-oxo-2-[(2S)-4-oxopentan-2-yl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-carboxylate
SMILESCOC(=O)[C@@]1([C@@H](C)CC(C)=O)OC2CCCCC2C1=O
InChIInChI=1S/C15H22O5/c1-9(8-10(2)16)15(14(18)19-3)13(17)11-6-4-5-7-12(11)20-15/h9,11-12H,4-8H2,1-3H3/t9-,11?,12?,15-/m0/s1
InChIKeyONSONJPMMGLXKH-HCWXADSOSA-N
XLogP1.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-oxo-2-[(2S)-4-oxopentan-2-yl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

trimethyl (3S,3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1,1,3-tricarboxylate
CID 102529609
Ethyl 3-oxo-1-oxaspiro[4.5]decane-2-carboxylate
CID 11401878
Methyl 2-(3-methylbutanoyl)-3-(2-methylpropyl)-4,5-dioxooxolane-2-carboxylate
CID 91298614
(1S,2R,5R,7R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 145467080
tert-butyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate
CID 156750169
Tert-butyl 4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate
CID 175542327
tert-butyl (2S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate
CID 175542328
ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-carboxylate
CID 10827947
Ethyl 4-methoxy-3-oxo-1-oxaspiro[4.5]decane-2-carboxylate
CID 11658919
Methyl 2,6,6-trimethyl-4-oxo-3,3a,5,7-tetrahydro-1-benzofuran-7a-ylium-2-carboxylate
CID 21859283
methyl 2-methyl-4-oxo-3a,5,6,7-tetrahydro-3H-1-benzofuran-7a-ylium-2-carboxylate
CID 21859284
methyl 2,6-dimethyl-4-oxo-3a,5,6,7-tetrahydro-3H-1-benzofuran-7a-ylium-2-carboxylate
CID 21859285

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-oxo-2-[(2S)-4-oxopentan-2-yl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-carboxylate?
The IUPAC name of methyl (2S)-3-oxo-2-[(2S)-4-oxopentan-2-yl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-carboxylate (CID 154718117) is methyl (2S)-3-oxo-2-[(2S)-4-oxopentan-2-yl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl (2S)-3-oxo-2-[(2S)-4-oxopentan-2-yl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl (2S)-3-oxo-2-[(2S)-4-oxopentan-2-yl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-carboxylate is COC(=O)[C@@]1([C@@H](C)CC(C)=O)OC2CCCCC2C1=O.
What is the InChIKey of methyl (2S)-3-oxo-2-[(2S)-4-oxopentan-2-yl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-carboxylate?
The InChIKey is ONSONJPMMGLXKH-HCWXADSOSA-N. The full InChI is InChI=1S/C15H22O5/c1-9(8-10(2)16)15(14(18)19-3)13(17)11-6-4-5-7-12(11)20-15/h9,11-12H,4-8H2,1-3H3/t9-,11?,12?,15-/m0/s1.
What are the key properties of methyl (2S)-3-oxo-2-[(2S)-4-oxopentan-2-yl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-carboxylate?
methyl (2S)-3-oxo-2-[(2S)-4-oxopentan-2-yl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-oxo-2-[(2S)-4-oxopentan-2-yl]-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 154718117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).