(3aS,4S,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-carbaldehyde

C13H20O2 — CID 11031054

IUPAC(3aS,4S,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-carbaldehyde
SMILESC=C1CO[C@H]2CCC(C)(C)[C@H](C=O)[C@@]12C
InChIInChI=1S/C13H20O2/c1-9-8-15-11-5-6-12(2,3)10(7-14)13(9,11)4/h7,10-11H,1,5-6,8H2,2-4H3/t10-,11-,13+/m0/s1
InChIKeyFVXXGGOJVXPYBE-GMXVVIOVSA-N
MW208.30 g/mol
LogP2.58
Rot. Bonds1

About (3aS,4S,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-carbaldehyde

(3aS,4S,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-carbaldehyde (PubChem CID 11031054) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (3aS,4S,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name(3aS,4S,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-carbaldehyde
PubChem CID11031054
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(3aS,4S,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-carbaldehyde
SMILESC=C1CO[C@H]2CCC(C)(C)[C@H](C=O)[C@@]12C
InChIInChI=1S/C13H20O2/c1-9-8-15-11-5-6-12(2,3)10(7-14)13(9,11)4/h7,10-11H,1,5-6,8H2,2-4H3/t10-,11-,13+/m0/s1
InChIKeyFVXXGGOJVXPYBE-GMXVVIOVSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.58
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'}

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Related Compounds

2,3-dibromo-2,6,6-trimethylcyclohexane-1-carbaldehyde
CID 10924994
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CID 10510863
5,5-dimethyl-4-methylidene-1,3-dioxane-2-carbaldehyde
CID 174828016
[(3Z,3aR,4R,7aR)-3a,5,5-trimethyl-3-(tributylstannylmethylidene)-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]methanol
CID 177385736
(3aR,7aS)-3-methylidene-3a-nitro-5,6,7,7a-tetrahydro-4H-1-benzofuran
CID 102328993
(3aS,7aR)-3-methylidene-3a-nitro-5,6,7,7a-tetrahydro-4H-1-benzofuran
CID 102299700
(E)-3-methyl-4-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one
CID 102413277
(E)-4-[(1S,2R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one
CID 146180430
(2R)-4,4-dimethyloxolane-2-carbaldehyde
CID 129451617
2,3,3-trimethylcyclopentane-1-carbaldehyde
CID 91750029
(1R,4aR,8R)-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
CID 101350818
4,4-dimethyl-5-methylidene-1,3-dioxolane-2-carbaldehyde
CID 174507090

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-carbaldehyde?
The IUPAC name of (3aS,4S,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-carbaldehyde (CID 11031054) is (3aS,4S,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-carbaldehyde.
What is the SMILES notation for (3aS,4S,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-carbaldehyde?
The canonical SMILES for (3aS,4S,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-carbaldehyde is C=C1CO[C@H]2CCC(C)(C)[C@H](C=O)[C@@]12C.
What is the InChIKey of (3aS,4S,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-carbaldehyde?
The InChIKey is FVXXGGOJVXPYBE-GMXVVIOVSA-N. The full InChI is InChI=1S/C13H20O2/c1-9-8-15-11-5-6-12(2,3)10(7-14)13(9,11)4/h7,10-11H,1,5-6,8H2,2-4H3/t10-,11-,13+/m0/s1.
What are the key properties of (3aS,4S,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-carbaldehyde?
(3aS,4S,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-carbaldehyde has a molecular weight of 208.30 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-3a,5,5-trimethyl-3-methylidene-4,6,7,7a-tetrahydro-1-benzofuran-4-carbaldehyde is sourced from PubChem (CID 11031054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).