(5R)-6a-methyl-2-[(E)-3-oxobut-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-5-carbaldehyde

C13H18O3 — CID 134963924

IUPAC(5R)-6a-methyl-2-[(E)-3-oxobut-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-5-carbaldehyde
SMILESCC(=O)/C=C/C1CC2C[C@@H](C=O)CC2(C)O1
InChIInChI=1S/C13H18O3/c1-9(15)3-4-12-6-11-5-10(8-14)7-13(11,2)16-12/h3-4,8,10-12H,5-7H2,1-2H3/b4-3+/t10-,11?,12?,13?/m1/s1
InChIKeyITLBOVWRDYHXNT-SYFTVFFLSA-N
MW222.28 g/mol
LogP1.90
Rot. Bonds3

About (5R)-6a-methyl-2-[(E)-3-oxobut-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-5-carbaldehyde

(5R)-6a-methyl-2-[(E)-3-oxobut-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-5-carbaldehyde (PubChem CID 134963924) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (5R)-6a-methyl-2-[(E)-3-oxobut-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-5-carbaldehyde.

Molecular Properties

Compound Name(5R)-6a-methyl-2-[(E)-3-oxobut-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-5-carbaldehyde
PubChem CID134963924
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(5R)-6a-methyl-2-[(E)-3-oxobut-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-5-carbaldehyde
SMILESCC(=O)/C=C/C1CC2C[C@@H](C=O)CC2(C)O1
InChIInChI=1S/C13H18O3/c1-9(15)3-4-12-6-11-5-10(8-14)7-13(11,2)16-12/h3-4,8,10-12H,5-7H2,1-2H3/b4-3+/t10-,11?,12?,13?/m1/s1
InChIKeyITLBOVWRDYHXNT-SYFTVFFLSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Anhydroepiophiobolin A
CID 12306828
Anhydroophiobolin A
CID 12306827
(1'R,2S,3S,3'S,5R,7'S,11'R)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-8'-carbaldehyde
CID 163186167
(1'R,2S,3S,3'S,5R,7'R,11'R)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-8'-carbaldehyde
CID 163186168
(1S,4R,5R,7R)-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
CID 11458679
(1S,4S,6aS)-4-methoxy-1-[(E)-prop-1-enyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 12113322
(E)-4-[(2S,3aS,6aS)-5-ethenyl-6a-methyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-yl]but-3-en-2-one
CID 17757842
(2S,3aS,6aS)-6a-methyl-2-[(E)-3-oxobut-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-5-carbaldehyde
CID 17757843
3-Prop-2-enyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
CID 134965005
(1R,4R,5S,7S)-5-methyl-4-propyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
CID 134987174
(1'R,2S,3S,3'S,5R,7'R,8'E)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-8'-carbaldehyde
CID 139246831
1',3,4'-Trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-8'-carbaldehyde
CID 155886915

Frequently Asked Questions

What is the IUPAC name of (5R)-6a-methyl-2-[(E)-3-oxobut-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-5-carbaldehyde?
The IUPAC name of (5R)-6a-methyl-2-[(E)-3-oxobut-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-5-carbaldehyde (CID 134963924) is (5R)-6a-methyl-2-[(E)-3-oxobut-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-5-carbaldehyde.
What is the SMILES notation for (5R)-6a-methyl-2-[(E)-3-oxobut-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-5-carbaldehyde?
The canonical SMILES for (5R)-6a-methyl-2-[(E)-3-oxobut-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-5-carbaldehyde is CC(=O)/C=C/C1CC2C[C@@H](C=O)CC2(C)O1.
What is the InChIKey of (5R)-6a-methyl-2-[(E)-3-oxobut-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-5-carbaldehyde?
The InChIKey is ITLBOVWRDYHXNT-SYFTVFFLSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(15)3-4-12-6-11-5-10(8-14)7-13(11,2)16-12/h3-4,8,10-12H,5-7H2,1-2H3/b4-3+/t10-,11?,12?,13?/m1/s1.
What are the key properties of (5R)-6a-methyl-2-[(E)-3-oxobut-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-5-carbaldehyde?
(5R)-6a-methyl-2-[(E)-3-oxobut-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-5-carbaldehyde has a molecular weight of 222.28 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6a-methyl-2-[(E)-3-oxobut-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-5-carbaldehyde is sourced from PubChem (CID 134963924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).