(3R,3aS,6S,6aR)-3,6-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-3-carbaldehyde

C10H14O3 — CID 44603744

IUPAC(3R,3aS,6S,6aR)-3,6-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-3-carbaldehyde
SMILESC[C@H]1CC[C@H]2[C@@H]1C(=O)O[C@@]2(C)C=O
InChIInChI=1S/C10H14O3/c1-6-3-4-7-8(6)9(12)13-10(7,2)5-11/h5-8H,3-4H2,1-2H3/t6-,7-,8+,10-/m0/s1
InChIKeyYGEBHWBUFAIGMM-OORONAJNSA-N
MW182.22 g/mol
LogP1.16
Rot. Bonds1

About (3R,3aS,6S,6aR)-3,6-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-3-carbaldehyde

(3R,3aS,6S,6aR)-3,6-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-3-carbaldehyde (PubChem CID 44603744) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3R,3aS,6S,6aR)-3,6-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-3-carbaldehyde.

Molecular Properties

Compound Name(3R,3aS,6S,6aR)-3,6-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-3-carbaldehyde
PubChem CID44603744
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3R,3aS,6S,6aR)-3,6-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-3-carbaldehyde
SMILESC[C@H]1CC[C@H]2[C@@H]1C(=O)O[C@@]2(C)C=O
InChIInChI=1S/C10H14O3/c1-6-3-4-7-8(6)9(12)13-10(7,2)5-11/h5-8H,3-4H2,1-2H3/t6-,7-,8+,10-/m0/s1
InChIKeyYGEBHWBUFAIGMM-OORONAJNSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6S,6aR)-3,6-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-3-carbaldehyde?
The IUPAC name of (3R,3aS,6S,6aR)-3,6-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-3-carbaldehyde (CID 44603744) is (3R,3aS,6S,6aR)-3,6-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-3-carbaldehyde.
What is the SMILES notation for (3R,3aS,6S,6aR)-3,6-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-3-carbaldehyde?
The canonical SMILES for (3R,3aS,6S,6aR)-3,6-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-3-carbaldehyde is C[C@H]1CC[C@H]2[C@@H]1C(=O)O[C@@]2(C)C=O.
What is the InChIKey of (3R,3aS,6S,6aR)-3,6-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-3-carbaldehyde?
The InChIKey is YGEBHWBUFAIGMM-OORONAJNSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-3-4-7-8(6)9(12)13-10(7,2)5-11/h5-8H,3-4H2,1-2H3/t6-,7-,8+,10-/m0/s1.
What are the key properties of (3R,3aS,6S,6aR)-3,6-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-3-carbaldehyde?
(3R,3aS,6S,6aR)-3,6-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-3-carbaldehyde has a molecular weight of 182.22 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6S,6aR)-3,6-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-3-carbaldehyde is sourced from PubChem (CID 44603744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).