[(1R,2S,3aR,5S,9R,13S,13aS)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

C33H40O10 — CID 163088285

IUPAC[(1R,2S,3aR,5S,9R,13S,13aS)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
SMILESCC(=O)O[C@@H]1C(C)=CC(=O)[C@H](OC(C)=O)C(C)(C)C=C[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@@H]12
InChIInChI=1S/C33H40O10/c1-18-14-15-32(7,8)30(41-22(5)35)25(37)16-19(2)27(40-21(4)34)26-28(42-31(39)24-12-10-9-11-13-24)20(3)17-33(26,29(18)38)43-23(6)36/h9-16,18,20,26-28,30H,17H2,1-8H3/t18-,20-,26+,27+,28+,30-,33+/m0/s1
InChIKeyMVZQKKYLZHTDHU-BFBYDNJMSA-N
MW596.67 g/mol
LogP4.35
Rot. Bonds5

About [(1R,2S,3aR,5S,9R,13S,13aS)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

[(1R,2S,3aR,5S,9R,13S,13aS)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate (PubChem CID 163088285) has the molecular formula C33H40O10 and a molecular weight of 596.67 g/mol. Its IUPAC name is [(1R,2S,3aR,5S,9R,13S,13aS)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,3aR,5S,9R,13S,13aS)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
PubChem CID163088285
Molecular FormulaC33H40O10
Molecular Weight596.67 g/mol
Exact Mass596.26
IUPAC Name[(1R,2S,3aR,5S,9R,13S,13aS)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
SMILESCC(=O)O[C@@H]1C(C)=CC(=O)[C@H](OC(C)=O)C(C)(C)C=C[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@@H]12
InChIInChI=1S/C33H40O10/c1-18-14-15-32(7,8)30(41-22(5)35)25(37)16-19(2)27(40-21(4)34)26-28(42-31(39)24-12-10-9-11-13-24)20(3)17-33(26,29(18)38)43-23(6)36/h9-16,18,20,26-28,30H,17H2,1-8H3/t18-,20-,26+,27+,28+,30-,33+/m0/s1
InChIKeyMVZQKKYLZHTDHU-BFBYDNJMSA-N
XLogP4.35
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.67
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,2S,3aR,5S,9R,13S,13aS)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate with MolForge

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Related Compounds

[(1R,2R,3aS,5R,9R,10R,11R,13S,13aS)-3a,9,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 163004863
[(1S,2S,3aR,5S,6Z,9S,10S,11S,13R,13aR)-1,3a,9,10,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
CID 102017565
[(1S,2S,3aR,5R,10R,11S,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] benzoate
CID 163069564
[(1S,2S,3aR,5S,6E,11R,13R,13aR)-3a,11,13-triacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 155524147
[(1R,2S,3aS,5R,6E,10S,13S,13aS)-3a,10,13-triacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 22298511
[(1S,2S,3aR,5R,6Z,9R,11R,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
CID 131851680
[(1S,2R,3aR,5R,11R,13aS)-3a-acetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 162859362
(3a-acetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl) benzoate
CID 162859360
[(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,5S,6E,10R,11S,13R,13aR)-10,11,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 10054505
[(1R,2R,3aR,5S,6Z,9S,10S,11S,13R,13aS)-1,3a,9,10,11,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] benzoate
CID 102017567
[(1R,3R,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadecanyl] benzoate
CID 164616204

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3aR,5S,9R,13S,13aS)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
The IUPAC name of [(1R,2S,3aR,5S,9R,13S,13aS)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate (CID 163088285) is [(1R,2S,3aR,5S,9R,13S,13aS)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate.
What is the SMILES notation for [(1R,2S,3aR,5S,9R,13S,13aS)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
The canonical SMILES for [(1R,2S,3aR,5S,9R,13S,13aS)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate is CC(=O)O[C@@H]1C(C)=CC(=O)[C@H](OC(C)=O)C(C)(C)C=C[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@@H]12.
What is the InChIKey of [(1R,2S,3aR,5S,9R,13S,13aS)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
The InChIKey is MVZQKKYLZHTDHU-BFBYDNJMSA-N. The full InChI is InChI=1S/C33H40O10/c1-18-14-15-32(7,8)30(41-22(5)35)25(37)16-19(2)27(40-21(4)34)26-28(42-31(39)24-12-10-9-11-13-24)20(3)17-33(26,29(18)38)43-23(6)36/h9-16,18,20,26-28,30H,17H2,1-8H3/t18-,20-,26+,27+,28+,30-,33+/m0/s1.
What are the key properties of [(1R,2S,3aR,5S,9R,13S,13aS)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
[(1R,2S,3aR,5S,9R,13S,13aS)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate has a molecular weight of 596.67 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3aR,5S,9R,13S,13aS)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate is sourced from PubChem (CID 163088285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).