(4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl) acetate

C22H36O3 — CID 162907876

IUPAC(4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl) acetate
SMILESCC(=O)OC1(C)CCC=C(C)CCC=C(C)CCC2CC1OC2(C)C
InChIInChI=1S/C22H36O3/c1-16-9-7-10-17(2)12-13-19-15-20(25-21(19,4)5)22(6,14-8-11-16)24-18(3)23/h10-11,19-20H,7-9,12-15H2,1-6H3
InChIKeyHRFZOWPZDZLMRV-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.74
Rot. Bonds1

About (4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl) acetate

(4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl) acetate (PubChem CID 162907876) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl) acetate.

Molecular Properties

Compound Name(4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl) acetate
PubChem CID162907876
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl) acetate
SMILESCC(=O)OC1(C)CCC=C(C)CCC=C(C)CCC2CC1OC2(C)C
InChIInChI=1S/C22H36O3/c1-16-9-7-10-17(2)12-13-19-15-20(25-21(19,4)5)22(6,14-8-11-16)24-18(3)23/h10-11,19-20H,7-9,12-15H2,1-6H3
InChIKeyHRFZOWPZDZLMRV-UHFFFAOYSA-N
XLogP5.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4Z,8Z,12R,13R)-4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl] acetate
CID 162907877
methyl (5R)-5-[(1S,6Z,10Z,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]-3,4-dihydropyrazole-5-carboxylate
CID 23728684
(1R,4Z,8Z,12S)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 93481800
(4Z)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 139596542
1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-diene
CID 73209089
[(1S,3S,6E,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] acetate
CID 177467133
(1R,4E,8E,12S,13S,16S)-12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one
CID 155553236
[(4Z)-8-methoxycarbonyloxy-1,5-dimethylcyclooct-4-en-1-yl] methyl carbonate
CID 23092801
dimethyl (4Z,12S,13S)-4,15,15-trimethyl-14-oxabicyclo[11.2.1]hexadec-4-ene-8,12-dicarboxylate
CID 23728756
[(6E,10R,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydro-2H-cyclotetradeca[b]furan-11-yl] acetate
CID 71467237
[(1R,2S,3R,4Z,6E,10E,14S)-2-acetyloxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate
CID 10573301
[(1S,2R,3S,6S,7S,8S,9S,12Z)-9-acetyloxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-3-yl] acetate
CID 101067699

Frequently Asked Questions

What is the IUPAC name of (4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl) acetate?
The IUPAC name of (4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl) acetate (CID 162907876) is (4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl) acetate.
What is the SMILES notation for (4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl) acetate?
The canonical SMILES for (4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl) acetate is CC(=O)OC1(C)CCC=C(C)CCC=C(C)CCC2CC1OC2(C)C.
What is the InChIKey of (4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl) acetate?
The InChIKey is HRFZOWPZDZLMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-16-9-7-10-17(2)12-13-19-15-20(25-21(19,4)5)22(6,14-8-11-16)24-18(3)23/h10-11,19-20H,7-9,12-15H2,1-6H3.
What are the key properties of (4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl) acetate?
(4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl) acetate has a molecular weight of 348.53 g/mol, XLogP of 5.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl) acetate is sourced from PubChem (CID 162907876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).