(6R,7S)-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-carbaldehyde

C10H12O2 — CID 131145401

IUPAC(6R,7S)-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-carbaldehyde
SMILESC[C@@H]1CCc2ccoc2[C@H]1C=O
InChIInChI=1S/C10H12O2/c1-7-2-3-8-4-5-12-10(8)9(7)6-11/h4-7,9H,2-3H2,1H3/t7-,9+/m1/s1
InChIKeyFNLQLZIJCYRRKR-APPZFPTMSA-N
MW164.20 g/mol
LogP2.14
Rot. Bonds1

About (6R,7S)-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-carbaldehyde

(6R,7S)-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-carbaldehyde (PubChem CID 131145401) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (6R,7S)-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-carbaldehyde.

Molecular Properties

Compound Name(6R,7S)-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-carbaldehyde
PubChem CID131145401
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(6R,7S)-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-carbaldehyde
SMILESC[C@@H]1CCc2ccoc2[C@H]1C=O
InChIInChI=1S/C10H12O2/c1-7-2-3-8-4-5-12-10(8)9(7)6-11/h4-7,9H,2-3H2,1H3/t7-,9+/m1/s1
InChIKeyFNLQLZIJCYRRKR-APPZFPTMSA-N
XLogP2.14
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(6-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)ethanamine
CID 112714578
(6R,7R)-7-methyl-4,5,6,7-tetrahydro-1-benzofuran-6-ol
CID 59511534
2,3,6-trimethylcyclohex-2-ene-1-carbaldehyde
CID 87129296
(5aR,6R,9aS)-6-propan-2-yl-5,5a,6,7,8,9a-hexahydro-4H-benzo[g][1]benzofuran-9-one
CID 102209636
cis-(1S,2R)-2-methyl-5-propan-2-ylidenecyclopentane-1-carbaldehyde
CID 131076653
5,6-dihydro-4H-cyclopenta[b]furan-6-yl 2-methylprop-2-enoate
CID 90261973
(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-ol
CID 130671391
5,5a,6,7,8,8a-hexahydro-4H-furo[3,2-g]indole
CID 112714220
N,5-dimethyl-5,6-dihydro-4H-cyclopenta[b]furan-6-amine
CID 112714136
(9R,10S)-9,10-dimethyl-11-methylidene-3-oxatricyclo[7.3.1.02,6]trideca-2(6),4-diene
CID 23427471
6-cyclobutyl-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
CID 23554841
(6aS)-6a-methyl-4,5,6,7,8,9a-hexahydroazuleno[8,7-b]furan-9-one
CID 135039054

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-carbaldehyde?
The IUPAC name of (6R,7S)-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-carbaldehyde (CID 131145401) is (6R,7S)-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-carbaldehyde.
What is the SMILES notation for (6R,7S)-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-carbaldehyde?
The canonical SMILES for (6R,7S)-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-carbaldehyde is C[C@@H]1CCc2ccoc2[C@H]1C=O.
What is the InChIKey of (6R,7S)-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-carbaldehyde?
The InChIKey is FNLQLZIJCYRRKR-APPZFPTMSA-N. The full InChI is InChI=1S/C10H12O2/c1-7-2-3-8-4-5-12-10(8)9(7)6-11/h4-7,9H,2-3H2,1H3/t7-,9+/m1/s1.
What are the key properties of (6R,7S)-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-carbaldehyde?
(6R,7S)-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-carbaldehyde has a molecular weight of 164.20 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-carbaldehyde is sourced from PubChem (CID 131145401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).