(5S,6R)-6-[[(2S)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl]-5,6-dimethylcyclohexene-1-carbaldehyde

C15H20O4 — CID 163047594

IUPAC(5S,6R)-6-[[(2S)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl]-5,6-dimethylcyclohexene-1-carbaldehyde
SMILESCC1=C(C[C@@]2(C)C(C=O)=CCC[C@@H]2C)[C@@H](O)OC1=O
InChIInChI=1S/C15H20O4/c1-9-5-4-6-11(8-16)15(9,3)7-12-10(2)13(17)19-14(12)18/h6,8-9,14,18H,4-5,7H2,1-3H3/t9-,14-,15+/m0/s1
InChIKeyPJOKQARKIQRIJO-ULKVUYOBSA-N
MW264.32 g/mol
LogP2.13
Rot. Bonds3

About (5S,6R)-6-[[(2S)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl]-5,6-dimethylcyclohexene-1-carbaldehyde

(5S,6R)-6-[[(2S)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl]-5,6-dimethylcyclohexene-1-carbaldehyde (PubChem CID 163047594) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (5S,6R)-6-[[(2S)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl]-5,6-dimethylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(5S,6R)-6-[[(2S)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl]-5,6-dimethylcyclohexene-1-carbaldehyde
PubChem CID163047594
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(5S,6R)-6-[[(2S)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl]-5,6-dimethylcyclohexene-1-carbaldehyde
SMILESCC1=C(C[C@@]2(C)C(C=O)=CCC[C@@H]2C)[C@@H](O)OC1=O
InChIInChI=1S/C15H20O4/c1-9-5-4-6-11(8-16)15(9,3)7-12-10(2)13(17)19-14(12)18/h6,8-9,14,18H,4-5,7H2,1-3H3/t9-,14-,15+/m0/s1
InChIKeyPJOKQARKIQRIJO-ULKVUYOBSA-N
XLogP2.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-[[(2S)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl]-5,6-dimethylcyclohexene-1-carbaldehyde?
The IUPAC name of (5S,6R)-6-[[(2S)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl]-5,6-dimethylcyclohexene-1-carbaldehyde (CID 163047594) is (5S,6R)-6-[[(2S)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl]-5,6-dimethylcyclohexene-1-carbaldehyde.
What is the SMILES notation for (5S,6R)-6-[[(2S)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl]-5,6-dimethylcyclohexene-1-carbaldehyde?
The canonical SMILES for (5S,6R)-6-[[(2S)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl]-5,6-dimethylcyclohexene-1-carbaldehyde is CC1=C(C[C@@]2(C)C(C=O)=CCC[C@@H]2C)[C@@H](O)OC1=O.
What is the InChIKey of (5S,6R)-6-[[(2S)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl]-5,6-dimethylcyclohexene-1-carbaldehyde?
The InChIKey is PJOKQARKIQRIJO-ULKVUYOBSA-N. The full InChI is InChI=1S/C15H20O4/c1-9-5-4-6-11(8-16)15(9,3)7-12-10(2)13(17)19-14(12)18/h6,8-9,14,18H,4-5,7H2,1-3H3/t9-,14-,15+/m0/s1.
What are the key properties of (5S,6R)-6-[[(2S)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl]-5,6-dimethylcyclohexene-1-carbaldehyde?
(5S,6R)-6-[[(2S)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl]-5,6-dimethylcyclohexene-1-carbaldehyde has a molecular weight of 264.32 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-[[(2S)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl]-5,6-dimethylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 163047594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).