methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate

C9H10O4 — CID 102120158

IUPACmethyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)O[C@H]2C=CC[C@@H]12
InChIInChI=1S/C9H10O4/c1-12-8(10)7-5-3-2-4-6(5)13-9(7)11/h2,4-7H,3H2,1H3/t5-,6+,7+/m1/s1
InChIKeyAIGJYXSUQHRCKQ-VQVTYTSYSA-N
MW182.17 g/mol
LogP0.28
Rot. Bonds1

About methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate

methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate (PubChem CID 102120158) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate
PubChem CID102120158
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Namemethyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)O[C@H]2C=CC[C@@H]12
InChIInChI=1S/C9H10O4/c1-12-8(10)7-5-3-2-4-6(5)13-9(7)11/h2,4-7H,3H2,1H3/t5-,6+,7+/m1/s1
InChIKeyAIGJYXSUQHRCKQ-VQVTYTSYSA-N
XLogP0.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Hydrothol-191
CID 44148186
3a,4,7,7a-Tetrahydro-4,7-epoxyisobenzofuran-1,3-dione
CID 98484
exo-5,6-Dehydronorcantharidin
CID 513915
7-Oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic acid, exo,exo-
CID 168841
Disodium 7-oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate, (endo,endo)-
CID 92226
Methyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12271748
Acetic acid 1,3-dioxo-1,3,3A,4,7,7A-hexahydro-isobenzofuran-4-YL ester
CID 272743
Endoxo-delta(4)-tetrahydrophthalic acid
CID 43154
(1S,4R)-7-Oxa-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid dimethyl ester
CID 44351170
(2S)-4-methyl-2-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]-2H-furan-5-one
CID 101413878
7-Oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic acid, dimethyl ester, (exo,exo)-
CID 99205
Dimethyl 7-oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 304349

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate?
The IUPAC name of methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate (CID 102120158) is methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate.
What is the SMILES notation for methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate?
The canonical SMILES for methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate is COC(=O)[C@H]1C(=O)O[C@H]2C=CC[C@@H]12.
What is the InChIKey of methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate?
The InChIKey is AIGJYXSUQHRCKQ-VQVTYTSYSA-N. The full InChI is InChI=1S/C9H10O4/c1-12-8(10)7-5-3-2-4-6(5)13-9(7)11/h2,4-7H,3H2,1H3/t5-,6+,7+/m1/s1.
What are the key properties of methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate?
methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate has a molecular weight of 182.17 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate is sourced from PubChem (CID 102120158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).