methyl (4aR,7aS)-2,3,3a,4,4a,5,7a,7b-octahydropentaleno[1,2-b]furan-4-carboxylate

C12H16O3 — CID 10584479

IUPACmethyl (4aR,7aS)-2,3,3a,4,4a,5,7a,7b-octahydropentaleno[1,2-b]furan-4-carboxylate
SMILESCOC(=O)C1C2CCOC2[C@H]2C=CC[C@@H]12
InChIInChI=1S/C12H16O3/c1-14-12(13)10-7-3-2-4-8(7)11-9(10)5-6-15-11/h2,4,7-11H,3,5-6H2,1H3/t7-,8+,9?,10?,11?/m1/s1
InChIKeyXBUAHDUMBCXUDI-FDYMERGHSA-N
MW208.26 g/mol
LogP1.39
Rot. Bonds1

About methyl (4aR,7aS)-2,3,3a,4,4a,5,7a,7b-octahydropentaleno[1,2-b]furan-4-carboxylate

methyl (4aR,7aS)-2,3,3a,4,4a,5,7a,7b-octahydropentaleno[1,2-b]furan-4-carboxylate (PubChem CID 10584479) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl (4aR,7aS)-2,3,3a,4,4a,5,7a,7b-octahydropentaleno[1,2-b]furan-4-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,7aS)-2,3,3a,4,4a,5,7a,7b-octahydropentaleno[1,2-b]furan-4-carboxylate
PubChem CID10584479
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl (4aR,7aS)-2,3,3a,4,4a,5,7a,7b-octahydropentaleno[1,2-b]furan-4-carboxylate
SMILESCOC(=O)C1C2CCOC2[C@H]2C=CC[C@@H]12
InChIInChI=1S/C12H16O3/c1-14-12(13)10-7-3-2-4-8(7)11-9(10)5-6-15-11/h2,4,7-11H,3,5-6H2,1H3/t7-,8+,9?,10?,11?/m1/s1
InChIKeyXBUAHDUMBCXUDI-FDYMERGHSA-N
XLogP1.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (4aR,7aS)-2,3,3a,4,4a,5,7a,7b-octahydropentaleno[1,2-b]furan-4-carboxylate with MolForge

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Related Compounds

ethyl (1R,6S,7S,9S)-9-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 139250183
5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid
CID 57018477
(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-2-(5-hydroperoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
CID 57034590
(2R,3aR,4S,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-2-(5-hydroperoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
CID 57085845
5-[(2S,3aR,4S,5R,6aS)-4-(4-fluorooct-1-enyl)-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid
CID 57143621
5-[(2S,3aR,4S,5R,6aS)-4-[(4R)-4-fluorooct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid
CID 57171261
methyl (3aR,4S,5S,6aR)-4-(4-fluoro-1-hydroxyoct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
CID 70525399
(3aR,4S,5R,6aR)-4-(4-fluoro-1-hydroxyoct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70526715
(3aR,4S,5R,6aR)-4-(4-fluoro-1-hydroxy-4-methyloct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70592704
methyl 4-[(E)-4-fluoro-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
CID 88732542
methyl (3aR,4S,5S,6aR)-4-(4-fluoro-3-oxooct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
CID 88733229
10,10-Diethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 420501

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,7aS)-2,3,3a,4,4a,5,7a,7b-octahydropentaleno[1,2-b]furan-4-carboxylate?
The IUPAC name of methyl (4aR,7aS)-2,3,3a,4,4a,5,7a,7b-octahydropentaleno[1,2-b]furan-4-carboxylate (CID 10584479) is methyl (4aR,7aS)-2,3,3a,4,4a,5,7a,7b-octahydropentaleno[1,2-b]furan-4-carboxylate.
What is the SMILES notation for methyl (4aR,7aS)-2,3,3a,4,4a,5,7a,7b-octahydropentaleno[1,2-b]furan-4-carboxylate?
The canonical SMILES for methyl (4aR,7aS)-2,3,3a,4,4a,5,7a,7b-octahydropentaleno[1,2-b]furan-4-carboxylate is COC(=O)C1C2CCOC2[C@H]2C=CC[C@@H]12.
What is the InChIKey of methyl (4aR,7aS)-2,3,3a,4,4a,5,7a,7b-octahydropentaleno[1,2-b]furan-4-carboxylate?
The InChIKey is XBUAHDUMBCXUDI-FDYMERGHSA-N. The full InChI is InChI=1S/C12H16O3/c1-14-12(13)10-7-3-2-4-8(7)11-9(10)5-6-15-11/h2,4,7-11H,3,5-6H2,1H3/t7-,8+,9?,10?,11?/m1/s1.
What are the key properties of methyl (4aR,7aS)-2,3,3a,4,4a,5,7a,7b-octahydropentaleno[1,2-b]furan-4-carboxylate?
methyl (4aR,7aS)-2,3,3a,4,4a,5,7a,7b-octahydropentaleno[1,2-b]furan-4-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,7aS)-2,3,3a,4,4a,5,7a,7b-octahydropentaleno[1,2-b]furan-4-carboxylate is sourced from PubChem (CID 10584479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).