(3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carbaldehyde

C15H20O4 — CID 14488506

IUPAC(3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carbaldehyde
SMILESC/C1=C\[C@@H](O)[C@H]2[C@H](C/C(C=O)=C\CC1)OC(=O)[C@@H]2C
InChIInChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-13-14(12(17)6-9)10(2)15(18)19-13/h5-6,8,10,12-14,17H,3-4,7H2,1-2H3/b9-6+,11-5+/t10-,12-,13+,14+/m1/s1
InChIKeyLIJQWAJRNJAWDC-VIOBSVIESA-N
MW264.32 g/mol
LogP1.78
Rot. Bonds1

About (3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carbaldehyde

(3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carbaldehyde (PubChem CID 14488506) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carbaldehyde.

Molecular Properties

Compound Name(3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carbaldehyde
PubChem CID14488506
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carbaldehyde
SMILESC/C1=C\[C@@H](O)[C@H]2[C@H](C/C(C=O)=C\CC1)OC(=O)[C@@H]2C
InChIInChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-13-14(12(17)6-9)10(2)15(18)19-13/h5-6,8,10,12-14,17H,3-4,7H2,1-2H3/b9-6+,11-5+/t10-,12-,13+,14+/m1/s1
InChIKeyLIJQWAJRNJAWDC-VIOBSVIESA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carbaldehyde?
The IUPAC name of (3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carbaldehyde (CID 14488506) is (3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carbaldehyde.
What is the SMILES notation for (3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carbaldehyde?
The canonical SMILES for (3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carbaldehyde is C/C1=C\[C@@H](O)[C@H]2[C@H](C/C(C=O)=C\CC1)OC(=O)[C@@H]2C.
What is the InChIKey of (3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carbaldehyde?
The InChIKey is LIJQWAJRNJAWDC-VIOBSVIESA-N. The full InChI is InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-13-14(12(17)6-9)10(2)15(18)19-13/h5-6,8,10,12-14,17H,3-4,7H2,1-2H3/b9-6+,11-5+/t10-,12-,13+,14+/m1/s1.
What are the key properties of (3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carbaldehyde?
(3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carbaldehyde has a molecular weight of 264.32 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-10-carbaldehyde is sourced from PubChem (CID 14488506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).