16-hydroxy-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene-4-carbaldehyde

C20H28O5 — CID 123276097

IUPAC16-hydroxy-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene-4-carbaldehyde
SMILESCC1(C)C2=CCCC1(O)CC1C3COC3CCC1C1OC(C=O)OC21
InChIInChI=1S/C20H28O5/c1-19(2)14-4-3-7-20(19,22)8-12-11(5-6-15-13(12)10-23-15)17-18(14)25-16(9-21)24-17/h4,9,11-13,15-18,22H,3,5-8,10H2,1-2H3
InChIKeySMIDPQWEGPUPMH-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.22
Rot. Bonds1

About 16-hydroxy-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene-4-carbaldehyde

16-hydroxy-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene-4-carbaldehyde (PubChem CID 123276097) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 16-hydroxy-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene-4-carbaldehyde.

Molecular Properties

Compound Name16-hydroxy-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene-4-carbaldehyde
PubChem CID123276097
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name16-hydroxy-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene-4-carbaldehyde
SMILESCC1(C)C2=CCCC1(O)CC1C3COC3CCC1C1OC(C=O)OC21
InChIInChI=1S/C20H28O5/c1-19(2)14-4-3-7-20(19,22)8-12-11(5-6-15-13(12)10-23-15)17-18(14)25-16(9-21)24-17/h4,9,11-13,15-18,22H,3,5-8,10H2,1-2H3
InChIKeySMIDPQWEGPUPMH-UHFFFAOYSA-N
XLogP2.22
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene-4-carbaldehyde?
The IUPAC name of 16-hydroxy-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene-4-carbaldehyde (CID 123276097) is 16-hydroxy-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene-4-carbaldehyde.
What is the SMILES notation for 16-hydroxy-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene-4-carbaldehyde?
The canonical SMILES for 16-hydroxy-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene-4-carbaldehyde is CC1(C)C2=CCCC1(O)CC1C3COC3CCC1C1OC(C=O)OC21.
What is the InChIKey of 16-hydroxy-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene-4-carbaldehyde?
The InChIKey is SMIDPQWEGPUPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-19(2)14-4-3-7-20(19,22)8-12-11(5-6-15-13(12)10-23-15)17-18(14)25-16(9-21)24-17/h4,9,11-13,15-18,22H,3,5-8,10H2,1-2H3.
What are the key properties of 16-hydroxy-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene-4-carbaldehyde?
16-hydroxy-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene-4-carbaldehyde has a molecular weight of 348.44 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxy-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene-4-carbaldehyde is sourced from PubChem (CID 123276097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).