(1aR,1bS,2R,5aS,6aS)-1b,2-dimethyl-2,3,4,5,5a,6-hexahydro-1aH-indeno[1,2-b]oxirene-6a-carbaldehyde

C12H18O2 — CID 90371232

IUPAC(1aR,1bS,2R,5aS,6aS)-1b,2-dimethyl-2,3,4,5,5a,6-hexahydro-1aH-indeno[1,2-b]oxirene-6a-carbaldehyde
SMILESC[C@@H]1CCC[C@H]2C[C@]3(C=O)O[C@@H]3[C@]21C
InChIInChI=1S/C12H18O2/c1-8-4-3-5-9-6-12(7-13)10(14-12)11(8,9)2/h7-10H,3-6H2,1-2H3/t8-,9+,10-,11+,12-/m1/s1
InChIKeyPAFQGSIWOAUGEC-CSYMLDBXSA-N
MW194.27 g/mol
LogP2.17
Rot. Bonds1

About (1aR,1bS,2R,5aS,6aS)-1b,2-dimethyl-2,3,4,5,5a,6-hexahydro-1aH-indeno[1,2-b]oxirene-6a-carbaldehyde

(1aR,1bS,2R,5aS,6aS)-1b,2-dimethyl-2,3,4,5,5a,6-hexahydro-1aH-indeno[1,2-b]oxirene-6a-carbaldehyde (PubChem CID 90371232) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1aR,1bS,2R,5aS,6aS)-1b,2-dimethyl-2,3,4,5,5a,6-hexahydro-1aH-indeno[1,2-b]oxirene-6a-carbaldehyde.

Molecular Properties

Compound Name(1aR,1bS,2R,5aS,6aS)-1b,2-dimethyl-2,3,4,5,5a,6-hexahydro-1aH-indeno[1,2-b]oxirene-6a-carbaldehyde
PubChem CID90371232
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1aR,1bS,2R,5aS,6aS)-1b,2-dimethyl-2,3,4,5,5a,6-hexahydro-1aH-indeno[1,2-b]oxirene-6a-carbaldehyde
SMILESC[C@@H]1CCC[C@H]2C[C@]3(C=O)O[C@@H]3[C@]21C
InChIInChI=1S/C12H18O2/c1-8-4-3-5-9-6-12(7-13)10(14-12)11(8,9)2/h7-10H,3-6H2,1-2H3/t8-,9+,10-,11+,12-/m1/s1
InChIKeyPAFQGSIWOAUGEC-CSYMLDBXSA-N
XLogP2.17
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1aR,1bS,2R,5aS,6aS)-1b,2-dimethyl-2,3,4,5,5a,6-hexahydro-1aH-indeno[1,2-b]oxirene-6a-carbaldehyde?
The IUPAC name of (1aR,1bS,2R,5aS,6aS)-1b,2-dimethyl-2,3,4,5,5a,6-hexahydro-1aH-indeno[1,2-b]oxirene-6a-carbaldehyde (CID 90371232) is (1aR,1bS,2R,5aS,6aS)-1b,2-dimethyl-2,3,4,5,5a,6-hexahydro-1aH-indeno[1,2-b]oxirene-6a-carbaldehyde.
What is the SMILES notation for (1aR,1bS,2R,5aS,6aS)-1b,2-dimethyl-2,3,4,5,5a,6-hexahydro-1aH-indeno[1,2-b]oxirene-6a-carbaldehyde?
The canonical SMILES for (1aR,1bS,2R,5aS,6aS)-1b,2-dimethyl-2,3,4,5,5a,6-hexahydro-1aH-indeno[1,2-b]oxirene-6a-carbaldehyde is C[C@@H]1CCC[C@H]2C[C@]3(C=O)O[C@@H]3[C@]21C.
What is the InChIKey of (1aR,1bS,2R,5aS,6aS)-1b,2-dimethyl-2,3,4,5,5a,6-hexahydro-1aH-indeno[1,2-b]oxirene-6a-carbaldehyde?
The InChIKey is PAFQGSIWOAUGEC-CSYMLDBXSA-N. The full InChI is InChI=1S/C12H18O2/c1-8-4-3-5-9-6-12(7-13)10(14-12)11(8,9)2/h7-10H,3-6H2,1-2H3/t8-,9+,10-,11+,12-/m1/s1.
What are the key properties of (1aR,1bS,2R,5aS,6aS)-1b,2-dimethyl-2,3,4,5,5a,6-hexahydro-1aH-indeno[1,2-b]oxirene-6a-carbaldehyde?
(1aR,1bS,2R,5aS,6aS)-1b,2-dimethyl-2,3,4,5,5a,6-hexahydro-1aH-indeno[1,2-b]oxirene-6a-carbaldehyde has a molecular weight of 194.27 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,1bS,2R,5aS,6aS)-1b,2-dimethyl-2,3,4,5,5a,6-hexahydro-1aH-indeno[1,2-b]oxirene-6a-carbaldehyde is sourced from PubChem (CID 90371232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).