(5R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-19-carbaldehyde

C25H30O3 — CID 59086352

IUPAC(5R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-19-carbaldehyde
SMILESCCOC1=CC2=C(C=O)CC3=C(CCC45C(=O)CC[C@]4(C)CC=C35)C2(C)CC1
InChIInChI=1S/C25H30O3/c1-4-28-17-5-11-24(3)19-7-12-25-20(6-9-23(25,2)10-8-22(25)27)18(19)13-16(15-26)21(24)14-17/h6,14-15H,4-5,7-13H2,1-3H3/t23-,24?,25?/m0/s1
InChIKeyUEKKHTKXKPAZDB-KAVZGVEFSA-N
MW378.51 g/mol
LogP5.38
Rot. Bonds3

About (5R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-19-carbaldehyde

(5R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-19-carbaldehyde (PubChem CID 59086352) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is (5R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-19-carbaldehyde.

Molecular Properties

Compound Name(5R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-19-carbaldehyde
PubChem CID59086352
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name(5R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-19-carbaldehyde
SMILESCCOC1=CC2=C(C=O)CC3=C(CCC45C(=O)CC[C@]4(C)CC=C35)C2(C)CC1
InChIInChI=1S/C25H30O3/c1-4-28-17-5-11-24(3)19-7-12-25-20(6-9-23(25,2)10-8-22(25)27)18(19)13-16(15-26)21(24)14-17/h6,14-15H,4-5,7-13H2,1-3H3/t23-,24?,25?/m0/s1
InChIKeyUEKKHTKXKPAZDB-KAVZGVEFSA-N
XLogP5.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-19-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-19-carbaldehyde?
The IUPAC name of (5R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-19-carbaldehyde (CID 59086352) is (5R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-19-carbaldehyde.
What is the SMILES notation for (5R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-19-carbaldehyde?
The canonical SMILES for (5R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-19-carbaldehyde is CCOC1=CC2=C(C=O)CC3=C(CCC45C(=O)CC[C@]4(C)CC=C35)C2(C)CC1.
What is the InChIKey of (5R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-19-carbaldehyde?
The InChIKey is UEKKHTKXKPAZDB-KAVZGVEFSA-N. The full InChI is InChI=1S/C25H30O3/c1-4-28-17-5-11-24(3)19-7-12-25-20(6-9-23(25,2)10-8-22(25)27)18(19)13-16(15-26)21(24)14-17/h6,14-15H,4-5,7-13H2,1-3H3/t23-,24?,25?/m0/s1.
What are the key properties of (5R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-19-carbaldehyde?
(5R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-19-carbaldehyde has a molecular weight of 378.51 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-16-ethoxy-5,13-dimethyl-8-oxopentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(12),2,16,18-tetraene-19-carbaldehyde is sourced from PubChem (CID 59086352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).