2-[(3aR,6S,6aS)-3,3-dimethyl-1,3a,6,6a-tetrahydrocyclopenta[c]furan-6-yl]acetaldehyde

C11H16O2 — CID 11564562

IUPAC2-[(3aR,6S,6aS)-3,3-dimethyl-1,3a,6,6a-tetrahydrocyclopenta[c]furan-6-yl]acetaldehyde
SMILESCC1(C)OC[C@H]2[C@@H](CC=O)C=C[C@H]21
InChIInChI=1S/C11H16O2/c1-11(2)10-4-3-8(5-6-12)9(10)7-13-11/h3-4,6,8-10H,5,7H2,1-2H3/t8-,9+,10-/m1/s1
InChIKeyGRMPRVLEXNRYLB-KXUCPTDWSA-N
MW180.25 g/mol
LogP1.80
Rot. Bonds2

About 2-[(3aR,6S,6aS)-3,3-dimethyl-1,3a,6,6a-tetrahydrocyclopenta[c]furan-6-yl]acetaldehyde

2-[(3aR,6S,6aS)-3,3-dimethyl-1,3a,6,6a-tetrahydrocyclopenta[c]furan-6-yl]acetaldehyde (PubChem CID 11564562) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-[(3aR,6S,6aS)-3,3-dimethyl-1,3a,6,6a-tetrahydrocyclopenta[c]furan-6-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3aR,6S,6aS)-3,3-dimethyl-1,3a,6,6a-tetrahydrocyclopenta[c]furan-6-yl]acetaldehyde
PubChem CID11564562
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-[(3aR,6S,6aS)-3,3-dimethyl-1,3a,6,6a-tetrahydrocyclopenta[c]furan-6-yl]acetaldehyde
SMILESCC1(C)OC[C@H]2[C@@H](CC=O)C=C[C@H]21
InChIInChI=1S/C11H16O2/c1-11(2)10-4-3-8(5-6-12)9(10)7-13-11/h3-4,6,8-10H,5,7H2,1-2H3/t8-,9+,10-/m1/s1
InChIKeyGRMPRVLEXNRYLB-KXUCPTDWSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6S,6aS)-3,3-dimethyl-1,3a,6,6a-tetrahydrocyclopenta[c]furan-6-yl]acetaldehyde?
The IUPAC name of 2-[(3aR,6S,6aS)-3,3-dimethyl-1,3a,6,6a-tetrahydrocyclopenta[c]furan-6-yl]acetaldehyde (CID 11564562) is 2-[(3aR,6S,6aS)-3,3-dimethyl-1,3a,6,6a-tetrahydrocyclopenta[c]furan-6-yl]acetaldehyde.
What is the SMILES notation for 2-[(3aR,6S,6aS)-3,3-dimethyl-1,3a,6,6a-tetrahydrocyclopenta[c]furan-6-yl]acetaldehyde?
The canonical SMILES for 2-[(3aR,6S,6aS)-3,3-dimethyl-1,3a,6,6a-tetrahydrocyclopenta[c]furan-6-yl]acetaldehyde is CC1(C)OC[C@H]2[C@@H](CC=O)C=C[C@H]21.
What is the InChIKey of 2-[(3aR,6S,6aS)-3,3-dimethyl-1,3a,6,6a-tetrahydrocyclopenta[c]furan-6-yl]acetaldehyde?
The InChIKey is GRMPRVLEXNRYLB-KXUCPTDWSA-N. The full InChI is InChI=1S/C11H16O2/c1-11(2)10-4-3-8(5-6-12)9(10)7-13-11/h3-4,6,8-10H,5,7H2,1-2H3/t8-,9+,10-/m1/s1.
What are the key properties of 2-[(3aR,6S,6aS)-3,3-dimethyl-1,3a,6,6a-tetrahydrocyclopenta[c]furan-6-yl]acetaldehyde?
2-[(3aR,6S,6aS)-3,3-dimethyl-1,3a,6,6a-tetrahydrocyclopenta[c]furan-6-yl]acetaldehyde has a molecular weight of 180.25 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6S,6aS)-3,3-dimethyl-1,3a,6,6a-tetrahydrocyclopenta[c]furan-6-yl]acetaldehyde is sourced from PubChem (CID 11564562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).