(1R,3aS,7aR)-3a-methoxy-5,7-dimethyl-6-oxo-2,3,7,7a-tetrahydro-1H-indene-1-carbaldehyde

C13H18O3 — CID 134858502

IUPAC(1R,3aS,7aR)-3a-methoxy-5,7-dimethyl-6-oxo-2,3,7,7a-tetrahydro-1H-indene-1-carbaldehyde
SMILESCO[C@]12C=C(C)C(=O)C(C)[C@H]1[C@H](C=O)CC2
InChIInChI=1S/C13H18O3/c1-8-6-13(16-3)5-4-10(7-14)11(13)9(2)12(8)15/h6-7,9-11H,4-5H2,1-3H3/t9?,10-,11-,13+/m0/s1
InChIKeyLBXIVXAWQRRGMX-SFRIWDOYSA-N
MW222.28 g/mol
LogP1.76
Rot. Bonds2

About (1R,3aS,7aR)-3a-methoxy-5,7-dimethyl-6-oxo-2,3,7,7a-tetrahydro-1H-indene-1-carbaldehyde

(1R,3aS,7aR)-3a-methoxy-5,7-dimethyl-6-oxo-2,3,7,7a-tetrahydro-1H-indene-1-carbaldehyde (PubChem CID 134858502) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1R,3aS,7aR)-3a-methoxy-5,7-dimethyl-6-oxo-2,3,7,7a-tetrahydro-1H-indene-1-carbaldehyde.

Molecular Properties

Compound Name(1R,3aS,7aR)-3a-methoxy-5,7-dimethyl-6-oxo-2,3,7,7a-tetrahydro-1H-indene-1-carbaldehyde
PubChem CID134858502
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1R,3aS,7aR)-3a-methoxy-5,7-dimethyl-6-oxo-2,3,7,7a-tetrahydro-1H-indene-1-carbaldehyde
SMILESCO[C@]12C=C(C)C(=O)C(C)[C@H]1[C@H](C=O)CC2
InChIInChI=1S/C13H18O3/c1-8-6-13(16-3)5-4-10(7-14)11(13)9(2)12(8)15/h6-7,9-11H,4-5H2,1-3H3/t9?,10-,11-,13+/m0/s1
InChIKeyLBXIVXAWQRRGMX-SFRIWDOYSA-N
XLogP1.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.76
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 (1R,3aS,7aR)-3a-methoxy-5,7-dimethyl-6-oxo-2,3,7,7a-tetrahydro-1H-indene-1-carbaldehyde?
The IUPAC name of (1R,3aS,7aR)-3a-methoxy-5,7-dimethyl-6-oxo-2,3,7,7a-tetrahydro-1H-indene-1-carbaldehyde (CID 134858502) is (1R,3aS,7aR)-3a-methoxy-5,7-dimethyl-6-oxo-2,3,7,7a-tetrahydro-1H-indene-1-carbaldehyde.
What is the SMILES notation for (1R,3aS,7aR)-3a-methoxy-5,7-dimethyl-6-oxo-2,3,7,7a-tetrahydro-1H-indene-1-carbaldehyde?
The canonical SMILES for (1R,3aS,7aR)-3a-methoxy-5,7-dimethyl-6-oxo-2,3,7,7a-tetrahydro-1H-indene-1-carbaldehyde is CO[C@]12C=C(C)C(=O)C(C)[C@H]1[C@H](C=O)CC2.
What is the InChIKey of (1R,3aS,7aR)-3a-methoxy-5,7-dimethyl-6-oxo-2,3,7,7a-tetrahydro-1H-indene-1-carbaldehyde?
The InChIKey is LBXIVXAWQRRGMX-SFRIWDOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8-6-13(16-3)5-4-10(7-14)11(13)9(2)12(8)15/h6-7,9-11H,4-5H2,1-3H3/t9?,10-,11-,13+/m0/s1.
What are the key properties of (1R,3aS,7aR)-3a-methoxy-5,7-dimethyl-6-oxo-2,3,7,7a-tetrahydro-1H-indene-1-carbaldehyde?
(1R,3aS,7aR)-3a-methoxy-5,7-dimethyl-6-oxo-2,3,7,7a-tetrahydro-1H-indene-1-carbaldehyde has a molecular weight of 222.28 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,7aR)-3a-methoxy-5,7-dimethyl-6-oxo-2,3,7,7a-tetrahydro-1H-indene-1-carbaldehyde is sourced from PubChem (CID 134858502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).