4-hydroxy-2-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]-3H-1-benzofuran-7-carbaldehyde

C17H20O3 — CID 10401039

IUPAC4-hydroxy-2-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]-3H-1-benzofuran-7-carbaldehyde
SMILESCC1=CC[C@H](C2(C)Cc3c(O)ccc(C=O)c3O2)CC1
InChIInChI=1S/C17H20O3/c1-11-3-6-13(7-4-11)17(2)9-14-15(19)8-5-12(10-18)16(14)20-17/h3,5,8,10,13,19H,4,6-7,9H2,1-2H3/t13-,17?/m0/s1
InChIKeyFOJGVBBIKJXBHY-CWQZNGJJSA-N
MW272.34 g/mol
LogP3.64
Rot. Bonds2

About 4-hydroxy-2-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]-3H-1-benzofuran-7-carbaldehyde

4-hydroxy-2-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]-3H-1-benzofuran-7-carbaldehyde (PubChem CID 10401039) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]-3H-1-benzofuran-7-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-2-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]-3H-1-benzofuran-7-carbaldehyde
PubChem CID10401039
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name4-hydroxy-2-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]-3H-1-benzofuran-7-carbaldehyde
SMILESCC1=CC[C@H](C2(C)Cc3c(O)ccc(C=O)c3O2)CC1
InChIInChI=1S/C17H20O3/c1-11-3-6-13(7-4-11)17(2)9-14-15(19)8-5-12(10-18)16(14)20-17/h3,5,8,10,13,19H,4,6-7,9H2,1-2H3/t13-,17?/m0/s1
InChIKeyFOJGVBBIKJXBHY-CWQZNGJJSA-N
XLogP3.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]-3H-1-benzofuran-7-carbaldehyde?
The IUPAC name of 4-hydroxy-2-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]-3H-1-benzofuran-7-carbaldehyde (CID 10401039) is 4-hydroxy-2-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]-3H-1-benzofuran-7-carbaldehyde.
What is the SMILES notation for 4-hydroxy-2-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]-3H-1-benzofuran-7-carbaldehyde?
The canonical SMILES for 4-hydroxy-2-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]-3H-1-benzofuran-7-carbaldehyde is CC1=CC[C@H](C2(C)Cc3c(O)ccc(C=O)c3O2)CC1.
What is the InChIKey of 4-hydroxy-2-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]-3H-1-benzofuran-7-carbaldehyde?
The InChIKey is FOJGVBBIKJXBHY-CWQZNGJJSA-N. The full InChI is InChI=1S/C17H20O3/c1-11-3-6-13(7-4-11)17(2)9-14-15(19)8-5-12(10-18)16(14)20-17/h3,5,8,10,13,19H,4,6-7,9H2,1-2H3/t13-,17?/m0/s1.
What are the key properties of 4-hydroxy-2-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]-3H-1-benzofuran-7-carbaldehyde?
4-hydroxy-2-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]-3H-1-benzofuran-7-carbaldehyde has a molecular weight of 272.34 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]-3H-1-benzofuran-7-carbaldehyde is sourced from PubChem (CID 10401039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).