(3aR,4R,7aR)-7-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde

C10H14O2 — CID 132553713

IUPAC(3aR,4R,7aR)-7-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde
SMILESCC1=CC[C@@H](C=O)[C@@H]2COC[C@@H]12
InChIInChI=1S/C10H14O2/c1-7-2-3-8(4-11)10-6-12-5-9(7)10/h2,4,8-10H,3,5-6H2,1H3/t8-,9-,10-/m0/s1
InChIKeyGZPKUGSRKLMMSM-GUBZILKMSA-N
MW166.22 g/mol
LogP1.41
Rot. Bonds1

About (3aR,4R,7aR)-7-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde

(3aR,4R,7aR)-7-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde (PubChem CID 132553713) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3aR,4R,7aR)-7-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name(3aR,4R,7aR)-7-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde
PubChem CID132553713
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3aR,4R,7aR)-7-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde
SMILESCC1=CC[C@@H](C=O)[C@@H]2COC[C@@H]12
InChIInChI=1S/C10H14O2/c1-7-2-3-8(4-11)10-6-12-5-9(7)10/h2,4,8-10H,3,5-6H2,1H3/t8-,9-,10-/m0/s1
InChIKeyGZPKUGSRKLMMSM-GUBZILKMSA-N
XLogP1.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,4R,7aR)-7-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde with MolForge

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Launch Full Analysis

Related Compounds

2-[(3R,4R)-4-prop-1-en-2-yloxolan-3-yl]acetaldehyde
CID 101580037
(3aS,4S,5S,7aR)-5-[(E)-but-2-enyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde
CID 134987368
6-methyl-3a,4,7,7a-tetrahydro-3H-isobenzofuran-1-one
CID 10397005
4-Methyl-4-cyclohexene-2,3-dicarboxylic anhydride
CID 54253834
4,7-Dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 54282056
(4aR,7aS)-7-methyl-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 11051852
4-Methyl-6-(oxiran-2-yl)cyclohex-3-ene-1-carbaldehyde
CID 13829442
(1S,3R,3aS,7aS)-1,3-dimethyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-4-carbaldehyde
CID 16107992
(4S,4aS,7aS)-4,7-dimethyl-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 21599278
(4R,4aS,7aS)-4,7-dimethyl-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 21599279
(3aR,7aR)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 71351357
(3aR,7aS)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 101266461

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aR)-7-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde?
The IUPAC name of (3aR,4R,7aR)-7-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde (CID 132553713) is (3aR,4R,7aR)-7-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde.
What is the SMILES notation for (3aR,4R,7aR)-7-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde?
The canonical SMILES for (3aR,4R,7aR)-7-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde is CC1=CC[C@@H](C=O)[C@@H]2COC[C@@H]12.
What is the InChIKey of (3aR,4R,7aR)-7-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde?
The InChIKey is GZPKUGSRKLMMSM-GUBZILKMSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-2-3-8(4-11)10-6-12-5-9(7)10/h2,4,8-10H,3,5-6H2,1H3/t8-,9-,10-/m0/s1.
What are the key properties of (3aR,4R,7aR)-7-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde?
(3aR,4R,7aR)-7-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde has a molecular weight of 166.22 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aR)-7-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carbaldehyde is sourced from PubChem (CID 132553713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).