(1S,4R,6R,9Z,12R)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene-9-carbaldehyde

C20H28O3 — CID 164626242

IUPAC(1S,4R,6R,9Z,12R)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene-9-carbaldehyde
SMILESCC(C)=C1C(=O)C[C@@]2(C)C/C=C(\C=O)CC[C@H]3O[C@]3(C)CC[C@H]12
InChIInChI=1S/C20H28O3/c1-13(2)18-15-8-10-20(4)17(23-20)6-5-14(12-21)7-9-19(15,3)11-16(18)22/h7,12,15,17H,5-6,8-11H2,1-4H3/b14-7-/t15-,17-,19-,20-/m1/s1
InChIKeyBWEZCVWAORAZGX-NVTAXPAGSA-N
MW316.44 g/mol
LogP4.16
Rot. Bonds1

About (1S,4R,6R,9Z,12R)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene-9-carbaldehyde

(1S,4R,6R,9Z,12R)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene-9-carbaldehyde (PubChem CID 164626242) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,4R,6R,9Z,12R)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene-9-carbaldehyde.

Molecular Properties

Compound Name(1S,4R,6R,9Z,12R)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene-9-carbaldehyde
PubChem CID164626242
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,4R,6R,9Z,12R)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene-9-carbaldehyde
SMILESCC(C)=C1C(=O)C[C@@]2(C)C/C=C(\C=O)CC[C@H]3O[C@]3(C)CC[C@H]12
InChIInChI=1S/C20H28O3/c1-13(2)18-15-8-10-20(4)17(23-20)6-5-14(12-21)7-9-19(15,3)11-16(18)22/h7,12,15,17H,5-6,8-11H2,1-4H3/b14-7-/t15-,17-,19-,20-/m1/s1
InChIKeyBWEZCVWAORAZGX-NVTAXPAGSA-N
XLogP4.16
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,9Z,12R)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene-9-carbaldehyde?
The IUPAC name of (1S,4R,6R,9Z,12R)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene-9-carbaldehyde (CID 164626242) is (1S,4R,6R,9Z,12R)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene-9-carbaldehyde.
What is the SMILES notation for (1S,4R,6R,9Z,12R)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene-9-carbaldehyde?
The canonical SMILES for (1S,4R,6R,9Z,12R)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene-9-carbaldehyde is CC(C)=C1C(=O)C[C@@]2(C)C/C=C(\C=O)CC[C@H]3O[C@]3(C)CC[C@H]12.
What is the InChIKey of (1S,4R,6R,9Z,12R)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene-9-carbaldehyde?
The InChIKey is BWEZCVWAORAZGX-NVTAXPAGSA-N. The full InChI is InChI=1S/C20H28O3/c1-13(2)18-15-8-10-20(4)17(23-20)6-5-14(12-21)7-9-19(15,3)11-16(18)22/h7,12,15,17H,5-6,8-11H2,1-4H3/b14-7-/t15-,17-,19-,20-/m1/s1.
What are the key properties of (1S,4R,6R,9Z,12R)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene-9-carbaldehyde?
(1S,4R,6R,9Z,12R)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene-9-carbaldehyde has a molecular weight of 316.44 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,9Z,12R)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene-9-carbaldehyde is sourced from PubChem (CID 164626242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).