methyl (3R,3aS,8Z,9aR)-2-oxo-3a,4,5,6,7,9a-hexahydro-3H-cycloocta[b]furan-3-carboxylate

C12H16O4 — CID 15442823

IUPACmethyl (3R,3aS,8Z,9aR)-2-oxo-3a,4,5,6,7,9a-hexahydro-3H-cycloocta[b]furan-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)O[C@@H]2/C=C\CCCC[C@@H]12
InChIInChI=1S/C12H16O4/c1-15-11(13)10-8-6-4-2-3-5-7-9(8)16-12(10)14/h5,7-10H,2-4,6H2,1H3/b7-5-/t8-,9-,10-/m1/s1
InChIKeySPVKWQDOJZVLHP-ZVXQYLQVSA-N
MW224.26 g/mol
LogP1.45
Rot. Bonds1

About methyl (3R,3aS,8Z,9aR)-2-oxo-3a,4,5,6,7,9a-hexahydro-3H-cycloocta[b]furan-3-carboxylate

methyl (3R,3aS,8Z,9aR)-2-oxo-3a,4,5,6,7,9a-hexahydro-3H-cycloocta[b]furan-3-carboxylate (PubChem CID 15442823) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl (3R,3aS,8Z,9aR)-2-oxo-3a,4,5,6,7,9a-hexahydro-3H-cycloocta[b]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aS,8Z,9aR)-2-oxo-3a,4,5,6,7,9a-hexahydro-3H-cycloocta[b]furan-3-carboxylate
PubChem CID15442823
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl (3R,3aS,8Z,9aR)-2-oxo-3a,4,5,6,7,9a-hexahydro-3H-cycloocta[b]furan-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)O[C@@H]2/C=C\CCCC[C@@H]12
InChIInChI=1S/C12H16O4/c1-15-11(13)10-8-6-4-2-3-5-7-9(8)16-12(10)14/h5,7-10H,2-4,6H2,1H3/b7-5-/t8-,9-,10-/m1/s1
InChIKeySPVKWQDOJZVLHP-ZVXQYLQVSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.45
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 (3R,3aS,8Z,9aR)-2-oxo-3a,4,5,6,7,9a-hexahydro-3H-cycloocta[b]furan-3-carboxylate with MolForge

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Related Compounds

(3S,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 6475829
Millefin
CID 5319830
Dihydrocostunolide
CID 5367639
CID 6917068
CID 6917068
Acetylbalchanolide
CID 131752039
(3R,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 14164874
[(3R,3aR,4R,5E,9E,11aS)-3,6,10-trimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate
CID 163027220
3,6,10-Trimethyl-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4,9-diyl diacetate
CID 53440004
NCGC00380913-01_C20H28O5_2(3H)-Furanone, 5-[4-[1-(acetyloxy)-4-oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl]butyl]dihydro-
CID 51136449
(3R,3aS,10E,11aS)-3-(methoxymethyl)-6,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 44568253
methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-[(E)-prop-1-enyl]oxolan-2-yl]methyl]-3-hydroxyhexanoate
CID 10267539
(3S,3aS,6E,10E,11aR)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 14164873

Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aS,8Z,9aR)-2-oxo-3a,4,5,6,7,9a-hexahydro-3H-cycloocta[b]furan-3-carboxylate?
The IUPAC name of methyl (3R,3aS,8Z,9aR)-2-oxo-3a,4,5,6,7,9a-hexahydro-3H-cycloocta[b]furan-3-carboxylate (CID 15442823) is methyl (3R,3aS,8Z,9aR)-2-oxo-3a,4,5,6,7,9a-hexahydro-3H-cycloocta[b]furan-3-carboxylate.
What is the SMILES notation for methyl (3R,3aS,8Z,9aR)-2-oxo-3a,4,5,6,7,9a-hexahydro-3H-cycloocta[b]furan-3-carboxylate?
The canonical SMILES for methyl (3R,3aS,8Z,9aR)-2-oxo-3a,4,5,6,7,9a-hexahydro-3H-cycloocta[b]furan-3-carboxylate is COC(=O)[C@@H]1C(=O)O[C@@H]2/C=C\CCCC[C@@H]12.
What is the InChIKey of methyl (3R,3aS,8Z,9aR)-2-oxo-3a,4,5,6,7,9a-hexahydro-3H-cycloocta[b]furan-3-carboxylate?
The InChIKey is SPVKWQDOJZVLHP-ZVXQYLQVSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-11(13)10-8-6-4-2-3-5-7-9(8)16-12(10)14/h5,7-10H,2-4,6H2,1H3/b7-5-/t8-,9-,10-/m1/s1.
What are the key properties of methyl (3R,3aS,8Z,9aR)-2-oxo-3a,4,5,6,7,9a-hexahydro-3H-cycloocta[b]furan-3-carboxylate?
methyl (3R,3aS,8Z,9aR)-2-oxo-3a,4,5,6,7,9a-hexahydro-3H-cycloocta[b]furan-3-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aS,8Z,9aR)-2-oxo-3a,4,5,6,7,9a-hexahydro-3H-cycloocta[b]furan-3-carboxylate is sourced from PubChem (CID 15442823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).