[(1S,2S,3aR,4S,5R,11R,13aS)-3a,4,11-triacetyloxy-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] 2-phenylacetate

C33H42O9 — CID 162849828

IUPAC[(1S,2S,3aR,4S,5R,11R,13aS)-3a,4,11-triacetyloxy-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] 2-phenylacetate
SMILESCC(=O)O[C@H]1C=C[C@H]2[C@@H](OC(=O)Cc3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@H](C)C=CC(C)(C)C(=O)C1
InChIInChI=1S/C33H42O9/c1-20-15-16-32(6,7)28(37)18-26(39-22(3)34)13-14-27-30(41-29(38)17-25-11-9-8-10-12-25)21(2)19-33(27,42-24(5)36)31(20)40-23(4)35/h8-16,20-21,26-27,30-31H,17-19H2,1-7H3/t20-,21+,26+,27+,30+,31+,33-/m1/s1
InChIKeyNGDYOIKDURHVFB-AEMJMOIVSA-N
MW582.69 g/mol
LogP4.71
Rot. Bonds6

About [(1S,2S,3aR,4S,5R,11R,13aS)-3a,4,11-triacetyloxy-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] 2-phenylacetate

[(1S,2S,3aR,4S,5R,11R,13aS)-3a,4,11-triacetyloxy-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] 2-phenylacetate (PubChem CID 162849828) has the molecular formula C33H42O9 and a molecular weight of 582.69 g/mol. Its IUPAC name is [(1S,2S,3aR,4S,5R,11R,13aS)-3a,4,11-triacetyloxy-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] 2-phenylacetate.

Molecular Properties

Compound Name[(1S,2S,3aR,4S,5R,11R,13aS)-3a,4,11-triacetyloxy-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] 2-phenylacetate
PubChem CID162849828
Molecular FormulaC33H42O9
Molecular Weight582.69 g/mol
Exact Mass582.28
IUPAC Name[(1S,2S,3aR,4S,5R,11R,13aS)-3a,4,11-triacetyloxy-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] 2-phenylacetate
SMILESCC(=O)O[C@H]1C=C[C@H]2[C@@H](OC(=O)Cc3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@H](C)C=CC(C)(C)C(=O)C1
InChIInChI=1S/C33H42O9/c1-20-15-16-32(6,7)28(37)18-26(39-22(3)34)13-14-27-30(41-29(38)17-25-11-9-8-10-12-25)21(2)19-33(27,42-24(5)36)31(20)40-23(4)35/h8-16,20-21,26-27,30-31H,17-19H2,1-7H3/t20-,21+,26+,27+,30+,31+,33-/m1/s1
InChIKeyNGDYOIKDURHVFB-AEMJMOIVSA-N
XLogP4.71
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.69
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,3aR,4S,5R,11R,13aS)-3a,4,11-triacetyloxy-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] 2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3aR,4S,5R,11R,13aS)-3a,4,11-triacetyloxy-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] 2-phenylacetate?
The IUPAC name of [(1S,2S,3aR,4S,5R,11R,13aS)-3a,4,11-triacetyloxy-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] 2-phenylacetate (CID 162849828) is [(1S,2S,3aR,4S,5R,11R,13aS)-3a,4,11-triacetyloxy-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] 2-phenylacetate.
What is the SMILES notation for [(1S,2S,3aR,4S,5R,11R,13aS)-3a,4,11-triacetyloxy-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] 2-phenylacetate?
The canonical SMILES for [(1S,2S,3aR,4S,5R,11R,13aS)-3a,4,11-triacetyloxy-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] 2-phenylacetate is CC(=O)O[C@H]1C=C[C@H]2[C@@H](OC(=O)Cc3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@H](C)C=CC(C)(C)C(=O)C1.
What is the InChIKey of [(1S,2S,3aR,4S,5R,11R,13aS)-3a,4,11-triacetyloxy-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] 2-phenylacetate?
The InChIKey is NGDYOIKDURHVFB-AEMJMOIVSA-N. The full InChI is InChI=1S/C33H42O9/c1-20-15-16-32(6,7)28(37)18-26(39-22(3)34)13-14-27-30(41-29(38)17-25-11-9-8-10-12-25)21(2)19-33(27,42-24(5)36)31(20)40-23(4)35/h8-16,20-21,26-27,30-31H,17-19H2,1-7H3/t20-,21+,26+,27+,30+,31+,33-/m1/s1.
What are the key properties of [(1S,2S,3aR,4S,5R,11R,13aS)-3a,4,11-triacetyloxy-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] 2-phenylacetate?
[(1S,2S,3aR,4S,5R,11R,13aS)-3a,4,11-triacetyloxy-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] 2-phenylacetate has a molecular weight of 582.69 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3aR,4S,5R,11R,13aS)-3a,4,11-triacetyloxy-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] 2-phenylacetate is sourced from PubChem (CID 162849828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).