(1S,2Z,10R,11S)-11-(hydroxymethyl)-11-methyl-7-methylidene-6-oxobicyclo[8.1.0]undec-2-ene-3-carbaldehyde

C15H20O3 — CID 100974493

IUPAC(1S,2Z,10R,11S)-11-(hydroxymethyl)-11-methyl-7-methylidene-6-oxobicyclo[8.1.0]undec-2-ene-3-carbaldehyde
SMILESC=C1CC[C@@H]2[C@H](/C=C(\C=O)CCC1=O)[C@@]2(C)CO
InChIInChI=1S/C15H20O3/c1-10-3-5-12-13(15(12,2)9-17)7-11(8-16)4-6-14(10)18/h7-8,12-13,17H,1,3-6,9H2,2H3/b11-7-/t12-,13+,15+/m1/s1
InChIKeyDSSKHUXSDPLUFL-GVGGZLBUSA-N
MW248.32 g/mol
LogP2.06
Rot. Bonds2

About (1S,2Z,10R,11S)-11-(hydroxymethyl)-11-methyl-7-methylidene-6-oxobicyclo[8.1.0]undec-2-ene-3-carbaldehyde

(1S,2Z,10R,11S)-11-(hydroxymethyl)-11-methyl-7-methylidene-6-oxobicyclo[8.1.0]undec-2-ene-3-carbaldehyde (PubChem CID 100974493) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,2Z,10R,11S)-11-(hydroxymethyl)-11-methyl-7-methylidene-6-oxobicyclo[8.1.0]undec-2-ene-3-carbaldehyde.

Molecular Properties

Compound Name(1S,2Z,10R,11S)-11-(hydroxymethyl)-11-methyl-7-methylidene-6-oxobicyclo[8.1.0]undec-2-ene-3-carbaldehyde
PubChem CID100974493
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,2Z,10R,11S)-11-(hydroxymethyl)-11-methyl-7-methylidene-6-oxobicyclo[8.1.0]undec-2-ene-3-carbaldehyde
SMILESC=C1CC[C@@H]2[C@H](/C=C(\C=O)CCC1=O)[C@@]2(C)CO
InChIInChI=1S/C15H20O3/c1-10-3-5-12-13(15(12,2)9-17)7-11(8-16)4-6-14(10)18/h7-8,12-13,17H,1,3-6,9H2,2H3/b11-7-/t12-,13+,15+/m1/s1
InChIKeyDSSKHUXSDPLUFL-GVGGZLBUSA-N
XLogP2.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2Z,10R,11S)-11-(hydroxymethyl)-11-methyl-7-methylidene-6-oxobicyclo[8.1.0]undec-2-ene-3-carbaldehyde?
The IUPAC name of (1S,2Z,10R,11S)-11-(hydroxymethyl)-11-methyl-7-methylidene-6-oxobicyclo[8.1.0]undec-2-ene-3-carbaldehyde (CID 100974493) is (1S,2Z,10R,11S)-11-(hydroxymethyl)-11-methyl-7-methylidene-6-oxobicyclo[8.1.0]undec-2-ene-3-carbaldehyde.
What is the SMILES notation for (1S,2Z,10R,11S)-11-(hydroxymethyl)-11-methyl-7-methylidene-6-oxobicyclo[8.1.0]undec-2-ene-3-carbaldehyde?
The canonical SMILES for (1S,2Z,10R,11S)-11-(hydroxymethyl)-11-methyl-7-methylidene-6-oxobicyclo[8.1.0]undec-2-ene-3-carbaldehyde is C=C1CC[C@@H]2[C@H](/C=C(\C=O)CCC1=O)[C@@]2(C)CO.
What is the InChIKey of (1S,2Z,10R,11S)-11-(hydroxymethyl)-11-methyl-7-methylidene-6-oxobicyclo[8.1.0]undec-2-ene-3-carbaldehyde?
The InChIKey is DSSKHUXSDPLUFL-GVGGZLBUSA-N. The full InChI is InChI=1S/C15H20O3/c1-10-3-5-12-13(15(12,2)9-17)7-11(8-16)4-6-14(10)18/h7-8,12-13,17H,1,3-6,9H2,2H3/b11-7-/t12-,13+,15+/m1/s1.
What are the key properties of (1S,2Z,10R,11S)-11-(hydroxymethyl)-11-methyl-7-methylidene-6-oxobicyclo[8.1.0]undec-2-ene-3-carbaldehyde?
(1S,2Z,10R,11S)-11-(hydroxymethyl)-11-methyl-7-methylidene-6-oxobicyclo[8.1.0]undec-2-ene-3-carbaldehyde has a molecular weight of 248.32 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2Z,10R,11S)-11-(hydroxymethyl)-11-methyl-7-methylidene-6-oxobicyclo[8.1.0]undec-2-ene-3-carbaldehyde is sourced from PubChem (CID 100974493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).