[(1R,2R,4S,7S,9R,11R,12E)-4,8,8,11,15-pentamethyl-16-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadeca-12,14-dien-12-yl] acetate

C22H30O4 — CID 163066365

IUPAC[(1R,2R,4S,7S,9R,11R,12E)-4,8,8,11,15-pentamethyl-16-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadeca-12,14-dien-12-yl] acetate
SMILESCC(=O)O/C1=C2\C=C(C)C(=O)[C@H]2[C@H]2O[C@@]2(C)CC[C@H]2[C@@H](C[C@H]1C)C2(C)C
InChIInChI=1S/C22H30O4/c1-11-9-14-17(18(11)24)20-22(6,26-20)8-7-15-16(21(15,4)5)10-12(2)19(14)25-13(3)23/h9,12,15-17,20H,7-8,10H2,1-6H3/b19-14+/t12-,15+,16-,17+,20-,22+/m1/s1
InChIKeyHQTDVSPKCOYAQC-RWQVCBMDSA-N
MW358.48 g/mol
LogP4.20
Rot. Bonds1

About [(1R,2R,4S,7S,9R,11R,12E)-4,8,8,11,15-pentamethyl-16-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadeca-12,14-dien-12-yl] acetate

[(1R,2R,4S,7S,9R,11R,12E)-4,8,8,11,15-pentamethyl-16-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadeca-12,14-dien-12-yl] acetate (PubChem CID 163066365) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(1R,2R,4S,7S,9R,11R,12E)-4,8,8,11,15-pentamethyl-16-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadeca-12,14-dien-12-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4S,7S,9R,11R,12E)-4,8,8,11,15-pentamethyl-16-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadeca-12,14-dien-12-yl] acetate
PubChem CID163066365
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(1R,2R,4S,7S,9R,11R,12E)-4,8,8,11,15-pentamethyl-16-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadeca-12,14-dien-12-yl] acetate
SMILESCC(=O)O/C1=C2\C=C(C)C(=O)[C@H]2[C@H]2O[C@@]2(C)CC[C@H]2[C@@H](C[C@H]1C)C2(C)C
InChIInChI=1S/C22H30O4/c1-11-9-14-17(18(11)24)20-22(6,26-20)8-7-15-16(21(15,4)5)10-12(2)19(14)25-13(3)23/h9,12,15-17,20H,7-8,10H2,1-6H3/b19-14+/t12-,15+,16-,17+,20-,22+/m1/s1
InChIKeyHQTDVSPKCOYAQC-RWQVCBMDSA-N
XLogP4.20
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,4S,7S,9R,11R,12E)-4,8,8,11,15-pentamethyl-16-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadeca-12,14-dien-12-yl] acetate with MolForge

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Related Compounds

(1R,2R,4S,7S,9R,11R,13S)-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-14-ene-12,16-dione
CID 15385227
[(5S)-2,5,7-trimethyl-1,4-dioxospiro[5H-indene-6,1'-cyclopropane]-2-yl]methyl acetate
CID 118440090
Ethyl 4-[4,5-dimethyl-5-(oxiran-2-ylmethoxy)hept-2-en-3-yl]-3-ethyl-2-oxabicyclo[3.1.0]hex-3-ene-6-carboxylate
CID 123652007
4,8,8,11,15-Pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-14-ene-12,16-dione
CID 162909249
(3aS,9aR,9bR)-6,9a-dimethylspiro[3a,4,5,9b-tetrahydroazuleno[8,7-b]furan-3,1'-cyclopropane]-2,9-dione
CID 10015376
[(1R,2S,4S,7S,9R,11R,12E)-4,8,8,11,15-pentamethyl-16-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadeca-12,14-dien-12-yl] acetate
CID 12096382
(1S,4S,6S,9Z,11S,12R)-4,9,12-trimethyl-12-(4-methylpent-3-enyl)-5-oxatricyclo[9.1.0.04,6]dodec-9-en-8-one
CID 23247437
(1S,4R,6R,9Z,11S,12R)-4,9,12-trimethyl-12-(4-methylpent-3-enyl)-5-oxatricyclo[9.1.0.04,6]dodec-9-en-8-one
CID 23424858
4,9,12-Trimethyl-12-(4-methylpent-3-enyl)-5-oxatricyclo[9.1.0.04,6]dodec-9-en-8-one
CID 74028316
(4,8,8,11,15-Pentamethyl-16-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadeca-12,14-dien-12-yl) acetate
CID 85434189
(1R,2S,4S,7S,9R,11R,13R)-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-14-ene-12,16-dione
CID 162909250
(1S,4S,6R,9Z,11S,12R)-4,9,12-trimethyl-12-(4-methylpent-3-enyl)-5-oxatricyclo[9.1.0.04,6]dodec-9-en-8-one
CID 162959004

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,7S,9R,11R,12E)-4,8,8,11,15-pentamethyl-16-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadeca-12,14-dien-12-yl] acetate?
The IUPAC name of [(1R,2R,4S,7S,9R,11R,12E)-4,8,8,11,15-pentamethyl-16-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadeca-12,14-dien-12-yl] acetate (CID 163066365) is [(1R,2R,4S,7S,9R,11R,12E)-4,8,8,11,15-pentamethyl-16-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadeca-12,14-dien-12-yl] acetate.
What is the SMILES notation for [(1R,2R,4S,7S,9R,11R,12E)-4,8,8,11,15-pentamethyl-16-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadeca-12,14-dien-12-yl] acetate?
The canonical SMILES for [(1R,2R,4S,7S,9R,11R,12E)-4,8,8,11,15-pentamethyl-16-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadeca-12,14-dien-12-yl] acetate is CC(=O)O/C1=C2\C=C(C)C(=O)[C@H]2[C@H]2O[C@@]2(C)CC[C@H]2[C@@H](C[C@H]1C)C2(C)C.
What is the InChIKey of [(1R,2R,4S,7S,9R,11R,12E)-4,8,8,11,15-pentamethyl-16-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadeca-12,14-dien-12-yl] acetate?
The InChIKey is HQTDVSPKCOYAQC-RWQVCBMDSA-N. The full InChI is InChI=1S/C22H30O4/c1-11-9-14-17(18(11)24)20-22(6,26-20)8-7-15-16(21(15,4)5)10-12(2)19(14)25-13(3)23/h9,12,15-17,20H,7-8,10H2,1-6H3/b19-14+/t12-,15+,16-,17+,20-,22+/m1/s1.
What are the key properties of [(1R,2R,4S,7S,9R,11R,12E)-4,8,8,11,15-pentamethyl-16-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadeca-12,14-dien-12-yl] acetate?
[(1R,2R,4S,7S,9R,11R,12E)-4,8,8,11,15-pentamethyl-16-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadeca-12,14-dien-12-yl] acetate has a molecular weight of 358.48 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,7S,9R,11R,12E)-4,8,8,11,15-pentamethyl-16-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadeca-12,14-dien-12-yl] acetate is sourced from PubChem (CID 163066365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).