[(1S,2S,3aS,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] butanoate

C30H44O9 — CID 162989479

IUPAC[(1S,2S,3aS,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] butanoate
SMILESCCCC(=O)O[C@@H]1C[C@@H](OC(C)=O)C(C)(C)C/C=C(\C)C(=O)[C@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2/C=C/1C
InChIInChI=1S/C30H44O9/c1-10-11-26(34)38-24-15-25(36-20(5)31)29(8,9)13-12-17(2)28(35)30(39-22(7)33)16-19(4)27(37-21(6)32)23(30)14-18(24)3/h12,14,19,23-25,27H,10-11,13,15-16H2,1-9H3/b17-12+,18-14+/t19-,23-,24+,25+,27-,30-/m0/s1
InChIKeySPTLPXYWCRWOMK-RSYLYXQQSA-N
MW548.67 g/mol
LogP4.80
Rot. Bonds6

About [(1S,2S,3aS,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] butanoate

[(1S,2S,3aS,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] butanoate (PubChem CID 162989479) has the molecular formula C30H44O9 and a molecular weight of 548.67 g/mol. Its IUPAC name is [(1S,2S,3aS,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] butanoate.

Molecular Properties

Compound Name[(1S,2S,3aS,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] butanoate
PubChem CID162989479
Molecular FormulaC30H44O9
Molecular Weight548.67 g/mol
Exact Mass548.30
IUPAC Name[(1S,2S,3aS,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] butanoate
SMILESCCCC(=O)O[C@@H]1C[C@@H](OC(C)=O)C(C)(C)C/C=C(\C)C(=O)[C@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2/C=C/1C
InChIInChI=1S/C30H44O9/c1-10-11-26(34)38-24-15-25(36-20(5)31)29(8,9)13-12-17(2)28(35)30(39-22(7)33)16-19(4)27(37-21(6)32)23(30)14-18(24)3/h12,14,19,23-25,27H,10-11,13,15-16H2,1-9H3/b17-12+,18-14+/t19-,23-,24+,25+,27-,30-/m0/s1
InChIKeySPTLPXYWCRWOMK-RSYLYXQQSA-N
XLogP4.80
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 54.80
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,3aS,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] butanoate with MolForge

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Related Compounds

[(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
CID 11757989
[(1R,2R,3aR,5E,9R,11R,12E,13aS)-1,9-diacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
CID 162873630
[(1S,2S,3aR,9R,11R,13aS)-1,9-diacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
CID 162873632
[(1R,3E,5R,7S,9R,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4E)-octa-2,4-dienoate
CID 125416286
[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-phenylacetate
CID 155569189
[(1S,2S,3R,4R,5R,8S,9S,11R,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate
CID 163191648
[(1S,2R,3aR,4S,5R,6E,11R,12E,13aS)-11-acetyloxy-3a,4-dihydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] propanoate
CID 162817281
[(1R,2R,3aR,4R,5R,6Z,9R,11R,13aS)-4,9,11-triacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 163188757
[(1S,2R,3aR,5R,11R,13aS)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
CID 162948940
[(1S,2S,3aR,4R,5S,6E,9R,11R,12E,13aS)-4,9,11-triacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 25022483
[(1S,2S,3aR,4R,5S,9R,11R,13aS)-4,9,11-triacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 162927845
[(1S,3S,4R,7S,8Z,12R,13S,14S)-2,14-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate
CID 177489070

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3aS,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] butanoate?
The IUPAC name of [(1S,2S,3aS,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] butanoate (CID 162989479) is [(1S,2S,3aS,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] butanoate.
What is the SMILES notation for [(1S,2S,3aS,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] butanoate?
The canonical SMILES for [(1S,2S,3aS,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] butanoate is CCCC(=O)O[C@@H]1C[C@@H](OC(C)=O)C(C)(C)C/C=C(\C)C(=O)[C@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2/C=C/1C.
What is the InChIKey of [(1S,2S,3aS,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] butanoate?
The InChIKey is SPTLPXYWCRWOMK-RSYLYXQQSA-N. The full InChI is InChI=1S/C30H44O9/c1-10-11-26(34)38-24-15-25(36-20(5)31)29(8,9)13-12-17(2)28(35)30(39-22(7)33)16-19(4)27(37-21(6)32)23(30)14-18(24)3/h12,14,19,23-25,27H,10-11,13,15-16H2,1-9H3/b17-12+,18-14+/t19-,23-,24+,25+,27-,30-/m0/s1.
What are the key properties of [(1S,2S,3aS,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] butanoate?
[(1S,2S,3aS,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] butanoate has a molecular weight of 548.67 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3aS,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] butanoate is sourced from PubChem (CID 162989479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).