(6R,7R,8S)-1-methyl-9-oxo-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene-3-carbaldehyde

C15H20O2 — CID 44567104

IUPAC(6R,7R,8S)-1-methyl-9-oxo-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene-3-carbaldehyde
SMILESCC(C)[C@@H]1C(=O)CC2(C)C3C(C=O)=CC[C@@H]2[C@H]31
InChIInChI=1S/C15H20O2/c1-8(2)12-11(17)6-15(3)10-5-4-9(7-16)14(15)13(10)12/h4,7-8,10,12-14H,5-6H2,1-3H3/t10-,12-,13+,14?,15?/m1/s1
InChIKeyUSHAYNWHSSDBMV-GXJGTPHTSA-N
MW232.32 g/mol
LogP2.63
Rot. Bonds2

About (6R,7R,8S)-1-methyl-9-oxo-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene-3-carbaldehyde

(6R,7R,8S)-1-methyl-9-oxo-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene-3-carbaldehyde (PubChem CID 44567104) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (6R,7R,8S)-1-methyl-9-oxo-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene-3-carbaldehyde.

Molecular Properties

Compound Name(6R,7R,8S)-1-methyl-9-oxo-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene-3-carbaldehyde
PubChem CID44567104
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(6R,7R,8S)-1-methyl-9-oxo-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene-3-carbaldehyde
SMILESCC(C)[C@@H]1C(=O)CC2(C)C3C(C=O)=CC[C@@H]2[C@H]31
InChIInChI=1S/C15H20O2/c1-8(2)12-11(17)6-15(3)10-5-4-9(7-16)14(15)13(10)12/h4,7-8,10,12-14H,5-6H2,1-3H3/t10-,12-,13+,14?,15?/m1/s1
InChIKeyUSHAYNWHSSDBMV-GXJGTPHTSA-N
XLogP2.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.63
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 (6R,7R,8S)-1-methyl-9-oxo-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene-3-carbaldehyde?
The IUPAC name of (6R,7R,8S)-1-methyl-9-oxo-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene-3-carbaldehyde (CID 44567104) is (6R,7R,8S)-1-methyl-9-oxo-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene-3-carbaldehyde.
What is the SMILES notation for (6R,7R,8S)-1-methyl-9-oxo-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene-3-carbaldehyde?
The canonical SMILES for (6R,7R,8S)-1-methyl-9-oxo-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene-3-carbaldehyde is CC(C)[C@@H]1C(=O)CC2(C)C3C(C=O)=CC[C@@H]2[C@H]31.
What is the InChIKey of (6R,7R,8S)-1-methyl-9-oxo-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene-3-carbaldehyde?
The InChIKey is USHAYNWHSSDBMV-GXJGTPHTSA-N. The full InChI is InChI=1S/C15H20O2/c1-8(2)12-11(17)6-15(3)10-5-4-9(7-16)14(15)13(10)12/h4,7-8,10,12-14H,5-6H2,1-3H3/t10-,12-,13+,14?,15?/m1/s1.
What are the key properties of (6R,7R,8S)-1-methyl-9-oxo-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene-3-carbaldehyde?
(6R,7R,8S)-1-methyl-9-oxo-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene-3-carbaldehyde has a molecular weight of 232.32 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,8S)-1-methyl-9-oxo-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene-3-carbaldehyde is sourced from PubChem (CID 44567104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).