5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde

C20H30O3 — CID 73073986

IUPAC5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde
SMILESCC1=CCCC2(C)OC2C(=O)C2CCC(C)C(C)(CC1)C2C=O
InChIInChI=1S/C20H30O3/c1-13-6-5-10-20(4)18(23-20)17(22)15-8-7-14(2)19(3,11-9-13)16(15)12-21/h6,12,14-16,18H,5,7-11H2,1-4H3
InChIKeyVEIJXOFPJWWIIJ-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.10
Rot. Bonds1

About 5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde

5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde (PubChem CID 73073986) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde.

Molecular Properties

Compound Name5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde
PubChem CID73073986
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde
SMILESCC1=CCCC2(C)OC2C(=O)C2CCC(C)C(C)(CC1)C2C=O
InChIInChI=1S/C20H30O3/c1-13-6-5-10-20(4)18(23-20)17(22)15-8-7-14(2)19(3,11-9-13)16(15)12-21/h6,12,14-16,18H,5,7-11H2,1-4H3
InChIKeyVEIJXOFPJWWIIJ-UHFFFAOYSA-N
XLogP4.10
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phomactin D
CID 10018799
(3S,5R,8Z,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-diene-16-carbaldehyde
CID 101119788
Phomactin C
CID 139583742
Sch 47918
CID 139586469
5,9,12,13-Tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-diene-16-carbaldehyde
CID 73836334
(1R,3S,5R,8E,12R,13R,16R)-3,5,9,12,13-pentamethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde
CID 134980372
Xylariterpenoid L
CID 170988893
(3S,5R,12S,13R,16R)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-diene-16-carbaldehyde
CID 172013783
(1R,3S,5R,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde
CID 172014002
1-[3-Ethyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxiran-2-yl]ethanone
CID 57696090
2-(3,8-Diethyl-6-methyldec-5-en-3-yl)-5-methoxy-3,6-dimethylcyclohexane-1,4-dione
CID 91048946
(5S)-2,6,6-trimethyl-5-pentan-3-ylcyclohex-2-en-1-one;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 159528148

Frequently Asked Questions

What is the IUPAC name of 5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde?
The IUPAC name of 5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde (CID 73073986) is 5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde.
What is the SMILES notation for 5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde?
The canonical SMILES for 5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde is CC1=CCCC2(C)OC2C(=O)C2CCC(C)C(C)(CC1)C2C=O.
What is the InChIKey of 5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde?
The InChIKey is VEIJXOFPJWWIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-13-6-5-10-20(4)18(23-20)17(22)15-8-7-14(2)19(3,11-9-13)16(15)12-21/h6,12,14-16,18H,5,7-11H2,1-4H3.
What are the key properties of 5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde?
5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde has a molecular weight of 318.46 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde is sourced from PubChem (CID 73073986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).