(1R,6aR,9aR)-1-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[f]chromene-6a-carbaldehyde

C14H20O2 — CID 134940726

IUPAC(1R,6aR,9aR)-1-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[f]chromene-6a-carbaldehyde
SMILESC[C@@H]1CCOC2=C1[C@H]1CCC[C@@]1(C=O)CC2
InChIInChI=1S/C14H20O2/c1-10-5-8-16-12-4-7-14(9-15)6-2-3-11(14)13(10)12/h9-11H,2-8H2,1H3/t10-,11-,14+/m1/s1
InChIKeyBZMLBSLPTUXPHY-GYSYKLTISA-N
MW220.31 g/mol
LogP3.08
Rot. Bonds1

About (1R,6aR,9aR)-1-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[f]chromene-6a-carbaldehyde

(1R,6aR,9aR)-1-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[f]chromene-6a-carbaldehyde (PubChem CID 134940726) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (1R,6aR,9aR)-1-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[f]chromene-6a-carbaldehyde.

Molecular Properties

Compound Name(1R,6aR,9aR)-1-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[f]chromene-6a-carbaldehyde
PubChem CID134940726
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(1R,6aR,9aR)-1-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[f]chromene-6a-carbaldehyde
SMILESC[C@@H]1CCOC2=C1[C@H]1CCC[C@@]1(C=O)CC2
InChIInChI=1S/C14H20O2/c1-10-5-8-16-12-4-7-14(9-15)6-2-3-11(14)13(10)12/h9-11H,2-8H2,1H3/t10-,11-,14+/m1/s1
InChIKeyBZMLBSLPTUXPHY-GYSYKLTISA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6aR,9aR)-1-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[f]chromene-6a-carbaldehyde?
The IUPAC name of (1R,6aR,9aR)-1-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[f]chromene-6a-carbaldehyde (CID 134940726) is (1R,6aR,9aR)-1-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[f]chromene-6a-carbaldehyde.
What is the SMILES notation for (1R,6aR,9aR)-1-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[f]chromene-6a-carbaldehyde?
The canonical SMILES for (1R,6aR,9aR)-1-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[f]chromene-6a-carbaldehyde is C[C@@H]1CCOC2=C1[C@H]1CCC[C@@]1(C=O)CC2.
What is the InChIKey of (1R,6aR,9aR)-1-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[f]chromene-6a-carbaldehyde?
The InChIKey is BZMLBSLPTUXPHY-GYSYKLTISA-N. The full InChI is InChI=1S/C14H20O2/c1-10-5-8-16-12-4-7-14(9-15)6-2-3-11(14)13(10)12/h9-11H,2-8H2,1H3/t10-,11-,14+/m1/s1.
What are the key properties of (1R,6aR,9aR)-1-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[f]chromene-6a-carbaldehyde?
(1R,6aR,9aR)-1-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[f]chromene-6a-carbaldehyde has a molecular weight of 220.31 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6aR,9aR)-1-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[f]chromene-6a-carbaldehyde is sourced from PubChem (CID 134940726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).