[(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

C33H40O10 — CID 155524147

IUPAC[(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
SMILESC=C1[C@H](OC(C)=O)CC(=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]2[C@H]1OC(C)=O
InChIInChI=1S/C33H40O10/c1-18-14-15-32(7,8)26(37)16-25(40-21(4)34)20(3)29(41-22(5)35)27-28(42-31(39)24-12-10-9-11-13-24)19(2)17-33(27,30(18)38)43-23(6)36/h9-15,18-19,25,27-29H,3,16-17H2,1-2,4-8H3/b15-14+/t18-,19-,25+,27+,28-,29-,33+/m0/s1
InChIKeyNMOHUZOZJPXREE-REVJNMIYSA-N
MW596.67 g/mol
LogP4.35
Rot. Bonds5

About [(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

[(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 (PubChem CID 155524147) has the molecular formula C33H40O10 and a molecular weight of 596.67 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155524147
Molecular FormulaC33H40O10
Molecular Weight596.67 g/mol
Exact Mass596.26
IUPAC Name[(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
SMILESC=C1[C@H](OC(C)=O)CC(=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]2[C@H]1OC(C)=O
InChIInChI=1S/C33H40O10/c1-18-14-15-32(7,8)26(37)16-25(40-21(4)34)20(3)29(41-22(5)35)27-28(42-31(39)24-12-10-9-11-13-24)19(2)17-33(27,30(18)38)43-23(6)36/h9-15,18-19,25,27-29H,3,16-17H2,1-2,4-8H3/b15-14+/t18-,19-,25+,27+,28-,29-,33+/m0/s1
InChIKeyNMOHUZOZJPXREE-REVJNMIYSA-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 [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1[C@H](OC(C)=O)CC(=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]2[C@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is NMOHUZOZJPXREE-REVJNMIYSA-N. The full InChI is InChI=1S/C33H40O10/c1-18-14-15-32(7,8)26(37)16-25(40-21(4)34)20(3)29(41-22(5)35)27-28(42-31(39)24-12-10-9-11-13-24)19(2)17-33(27,30(18)38)43-23(6)36/h9-15,18-19,25,27-29H,3,16-17H2,1-2,4-8H3/b15-14+/t18-,19-,25+,27+,28-,29-,33+/m0/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 155524147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).