methyl 2-[(3aS,4R,5S,6aS)-6-formyl-4-hydroxy-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-5-yl]acetate

C13H18O6 — CID 91355814

IUPACmethyl 2-[(3aS,4R,5S,6aS)-6-formyl-4-hydroxy-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-5-yl]acetate
SMILESCOC(=O)C[C@H]1C(C=O)[C@]2(C)COC(=O)[C@]2(C)[C@@H]1O
InChIInChI=1S/C13H18O6/c1-12-6-19-11(17)13(12,2)10(16)7(8(12)5-14)4-9(15)18-3/h5,7-8,10,16H,4,6H2,1-3H3/t7-,8?,10+,12-,13-/m0/s1
InChIKeyLQYBWZUTIHRWQW-RIJOJWSVSA-N
MW270.28 g/mol
LogP-0.08
Rot. Bonds3

About methyl 2-[(3aS,4R,5S,6aS)-6-formyl-4-hydroxy-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-5-yl]acetate

methyl 2-[(3aS,4R,5S,6aS)-6-formyl-4-hydroxy-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-5-yl]acetate (PubChem CID 91355814) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is methyl 2-[(3aS,4R,5S,6aS)-6-formyl-4-hydroxy-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aS,4R,5S,6aS)-6-formyl-4-hydroxy-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-5-yl]acetate
PubChem CID91355814
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namemethyl 2-[(3aS,4R,5S,6aS)-6-formyl-4-hydroxy-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-5-yl]acetate
SMILESCOC(=O)C[C@H]1C(C=O)[C@]2(C)COC(=O)[C@]2(C)[C@@H]1O
InChIInChI=1S/C13H18O6/c1-12-6-19-11(17)13(12,2)10(16)7(8(12)5-14)4-9(15)18-3/h5,7-8,10,16H,4,6H2,1-3H3/t7-,8?,10+,12-,13-/m0/s1
InChIKeyLQYBWZUTIHRWQW-RIJOJWSVSA-N
XLogP-0.08
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(3aS,4R,5S,6aS)-6-formyl-4-hydroxy-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-5-yl]acetate with MolForge

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Related Compounds

(3aR,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11298203
(1R,5S,8S,9R)-8-hydroxy-9-[(1S)-1-hydroxyethyl]-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione
CID 25243003
(1R,5S,8R,9S)-9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione
CID 25243171
Pestalotiolactone A
CID 132496982
(1S,2S,4R,5R)-2-acetyloxy-4-hydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylic acid
CID 162655721
(1S,2S,4R,5R)-2,4-dihydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylic acid
CID 162657898
Gelsemiol
CID 10375526
Gentiolutelin
CID 102320024
Pestalotiolactone D
CID 146683067
methyl (4S,4aR,6S,7R,7aR)-6-hydroxy-7-methyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-4-carboxylate
CID 163022275
6-Hydroxy-7-methyl-1-oxo-4-carbomethoxyoctahydrocyclopenta[c]pyran
CID 162787597
(3aS,4R,6R,6aR)-3a,4-dihydroxy-3,3,6-trimethyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-1-one
CID 171394281

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS,4R,5S,6aS)-6-formyl-4-hydroxy-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-5-yl]acetate?
The IUPAC name of methyl 2-[(3aS,4R,5S,6aS)-6-formyl-4-hydroxy-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-5-yl]acetate (CID 91355814) is methyl 2-[(3aS,4R,5S,6aS)-6-formyl-4-hydroxy-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-5-yl]acetate.
What is the SMILES notation for methyl 2-[(3aS,4R,5S,6aS)-6-formyl-4-hydroxy-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-5-yl]acetate?
The canonical SMILES for methyl 2-[(3aS,4R,5S,6aS)-6-formyl-4-hydroxy-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-5-yl]acetate is COC(=O)C[C@H]1C(C=O)[C@]2(C)COC(=O)[C@]2(C)[C@@H]1O.
What is the InChIKey of methyl 2-[(3aS,4R,5S,6aS)-6-formyl-4-hydroxy-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-5-yl]acetate?
The InChIKey is LQYBWZUTIHRWQW-RIJOJWSVSA-N. The full InChI is InChI=1S/C13H18O6/c1-12-6-19-11(17)13(12,2)10(16)7(8(12)5-14)4-9(15)18-3/h5,7-8,10,16H,4,6H2,1-3H3/t7-,8?,10+,12-,13-/m0/s1.
What are the key properties of methyl 2-[(3aS,4R,5S,6aS)-6-formyl-4-hydroxy-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-5-yl]acetate?
methyl 2-[(3aS,4R,5S,6aS)-6-formyl-4-hydroxy-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-5-yl]acetate has a molecular weight of 270.28 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,4R,5S,6aS)-6-formyl-4-hydroxy-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-5-yl]acetate is sourced from PubChem (CID 91355814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).