(2S,3aR,4S,7aS)-2-methoxy-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-carbaldehyde

C15H26O4 — CID 102586486

IUPAC(2S,3aR,4S,7aS)-2-methoxy-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-carbaldehyde
SMILESCO[C@@H]1C[C@]2(C)[C@@H](OC(C)(C)C)CCC[C@]2(C=O)O1
InChIInChI=1S/C15H26O4/c1-13(2,3)18-11-7-6-8-15(10-16)14(11,4)9-12(17-5)19-15/h10-12H,6-9H2,1-5H3/t11-,12-,14+,15+/m0/s1
InChIKeyWJURECDLJUVOPS-DDHJSBNISA-N
MW270.37 g/mol
LogP2.69
Rot. Bonds3

About (2S,3aR,4S,7aS)-2-methoxy-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-carbaldehyde

(2S,3aR,4S,7aS)-2-methoxy-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-carbaldehyde (PubChem CID 102586486) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (2S,3aR,4S,7aS)-2-methoxy-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-carbaldehyde.

Molecular Properties

Compound Name(2S,3aR,4S,7aS)-2-methoxy-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-carbaldehyde
PubChem CID102586486
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(2S,3aR,4S,7aS)-2-methoxy-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-carbaldehyde
SMILESCO[C@@H]1C[C@]2(C)[C@@H](OC(C)(C)C)CCC[C@]2(C=O)O1
InChIInChI=1S/C15H26O4/c1-13(2,3)18-11-7-6-8-15(10-16)14(11,4)9-12(17-5)19-15/h10-12H,6-9H2,1-5H3/t11-,12-,14+,15+/m0/s1
InChIKeyWJURECDLJUVOPS-DDHJSBNISA-N
XLogP2.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-methyl-4-[(2-methylpropan-2-yl)oxy]-1,3-dioxane-2-carbaldehyde
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(1S,4aS,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol
CID 21309361
2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]acetaldehyde
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2-[(1S,2S,6Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-6-(2-oxoethylidene)cyclohexyl]acetaldehyde
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(1R,4S,5S,8S,10R,11S)-11-chloro-5-methyl-4-[(2-methylpropan-2-yl)oxy]-10-methylsulfanyltricyclo[6.2.1.01,5]undecan-9-one
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cis-(1R,2R)-1-bromo-2-methoxy-1-methylcyclopentane
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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,4S,7aS)-2-methoxy-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-carbaldehyde?
The IUPAC name of (2S,3aR,4S,7aS)-2-methoxy-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-carbaldehyde (CID 102586486) is (2S,3aR,4S,7aS)-2-methoxy-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-carbaldehyde.
What is the SMILES notation for (2S,3aR,4S,7aS)-2-methoxy-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-carbaldehyde?
The canonical SMILES for (2S,3aR,4S,7aS)-2-methoxy-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-carbaldehyde is CO[C@@H]1C[C@]2(C)[C@@H](OC(C)(C)C)CCC[C@]2(C=O)O1.
What is the InChIKey of (2S,3aR,4S,7aS)-2-methoxy-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-carbaldehyde?
The InChIKey is WJURECDLJUVOPS-DDHJSBNISA-N. The full InChI is InChI=1S/C15H26O4/c1-13(2,3)18-11-7-6-8-15(10-16)14(11,4)9-12(17-5)19-15/h10-12H,6-9H2,1-5H3/t11-,12-,14+,15+/m0/s1.
What are the key properties of (2S,3aR,4S,7aS)-2-methoxy-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-carbaldehyde?
(2S,3aR,4S,7aS)-2-methoxy-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-carbaldehyde has a molecular weight of 270.37 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,4S,7aS)-2-methoxy-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-carbaldehyde is sourced from PubChem (CID 102586486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).