[(1S,3R,8R,10R,11R,12R,17R)-12,16,16-trimethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-5-yl]methyl acetate

C22H28O6 — CID 11646757

IUPAC[(1S,3R,8R,10R,11R,12R,17R)-12,16,16-trimethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-5-yl]methyl acetate
SMILESCC(=O)OCC1=C2[C@H]3O[C@]34CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]4[C@H]3O[C@@]23OC1=O
InChIInChI=1S/C22H28O6/c1-11(23)25-10-12-14-16-21(26-16)9-6-13-19(2,3)7-5-8-20(13,4)15(21)17-22(14,27-17)28-18(12)24/h13,15-17H,5-10H2,1-4H3/t13-,15+,16-,17-,20-,21+,22-/m1/s1
InChIKeyGYXLGRPTVRBMFK-OVURXTQHSA-N
MW388.46 g/mol
LogP2.89
Rot. Bonds2

About [(1S,3R,8R,10R,11R,12R,17R)-12,16,16-trimethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-5-yl]methyl acetate

[(1S,3R,8R,10R,11R,12R,17R)-12,16,16-trimethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-5-yl]methyl acetate (PubChem CID 11646757) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is [(1S,3R,8R,10R,11R,12R,17R)-12,16,16-trimethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-5-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,3R,8R,10R,11R,12R,17R)-12,16,16-trimethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-5-yl]methyl acetate
PubChem CID11646757
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name[(1S,3R,8R,10R,11R,12R,17R)-12,16,16-trimethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-5-yl]methyl acetate
SMILESCC(=O)OCC1=C2[C@H]3O[C@]34CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]4[C@H]3O[C@@]23OC1=O
InChIInChI=1S/C22H28O6/c1-11(23)25-10-12-14-16-21(26-16)9-6-13-19(2,3)7-5-8-20(13,4)15(21)17-22(14,27-17)28-18(12)24/h13,15-17H,5-10H2,1-4H3/t13-,15+,16-,17-,20-,21+,22-/m1/s1
InChIKeyGYXLGRPTVRBMFK-OVURXTQHSA-N
XLogP2.89
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,3R,8R,10R,11R,12R,17R)-12,16,16-trimethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-5-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,8R,10R,11R,12R,17R)-12,16,16-trimethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-5-yl]methyl acetate?
The IUPAC name of [(1S,3R,8R,10R,11R,12R,17R)-12,16,16-trimethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-5-yl]methyl acetate (CID 11646757) is [(1S,3R,8R,10R,11R,12R,17R)-12,16,16-trimethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-5-yl]methyl acetate.
What is the SMILES notation for [(1S,3R,8R,10R,11R,12R,17R)-12,16,16-trimethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-5-yl]methyl acetate?
The canonical SMILES for [(1S,3R,8R,10R,11R,12R,17R)-12,16,16-trimethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-5-yl]methyl acetate is CC(=O)OCC1=C2[C@H]3O[C@]34CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]4[C@H]3O[C@@]23OC1=O.
What is the InChIKey of [(1S,3R,8R,10R,11R,12R,17R)-12,16,16-trimethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-5-yl]methyl acetate?
The InChIKey is GYXLGRPTVRBMFK-OVURXTQHSA-N. The full InChI is InChI=1S/C22H28O6/c1-11(23)25-10-12-14-16-21(26-16)9-6-13-19(2,3)7-5-8-20(13,4)15(21)17-22(14,27-17)28-18(12)24/h13,15-17H,5-10H2,1-4H3/t13-,15+,16-,17-,20-,21+,22-/m1/s1.
What are the key properties of [(1S,3R,8R,10R,11R,12R,17R)-12,16,16-trimethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-5-yl]methyl acetate?
[(1S,3R,8R,10R,11R,12R,17R)-12,16,16-trimethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-5-yl]methyl acetate has a molecular weight of 388.46 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,8R,10R,11R,12R,17R)-12,16,16-trimethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-5-yl]methyl acetate is sourced from PubChem (CID 11646757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).