[(1R,2R,3aR,5S,6E,11R,13R,13aS)-13-acetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] acetate

C31H40O9 — CID 164611076

IUPAC[(1R,2R,3aR,5S,6E,11R,13R,13aS)-13-acetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] acetate
SMILESC=C1[C@H](OC(C)=O)CC(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(O)[C@H](OCc3ccccc3)[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C31H40O9/c1-18-13-14-29(5,6)24(34)15-23(39-20(3)32)19(2)26(40-21(4)33)25-28(38-16-22-11-9-8-10-12-22)30(7,36)17-31(25,37)27(18)35/h8-14,18,23,25-26,28,36-37H,2,15-17H2,1,3-7H3/b14-13+/t18-,23+,25-,26-,28+,30+,31+/m0/s1
InChIKeyOHHFYHJNUOWAHY-OTVGYDARSA-N
MW556.65 g/mol
LogP3.25
Rot. Bonds5

About [(1R,2R,3aR,5S,6E,11R,13R,13aS)-13-acetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] acetate

[(1R,2R,3aR,5S,6E,11R,13R,13aS)-13-acetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] acetate (PubChem CID 164611076) has the molecular formula C31H40O9 and a molecular weight of 556.65 g/mol. Its IUPAC name is [(1R,2R,3aR,5S,6E,11R,13R,13aS)-13-acetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3aR,5S,6E,11R,13R,13aS)-13-acetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] acetate
PubChem CID164611076
Molecular FormulaC31H40O9
Molecular Weight556.65 g/mol
Exact Mass556.27
IUPAC Name[(1R,2R,3aR,5S,6E,11R,13R,13aS)-13-acetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] acetate
SMILESC=C1[C@H](OC(C)=O)CC(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(O)[C@H](OCc3ccccc3)[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C31H40O9/c1-18-13-14-29(5,6)24(34)15-23(39-20(3)32)19(2)26(40-21(4)33)25-28(38-16-22-11-9-8-10-12-22)30(7,36)17-31(25,37)27(18)35/h8-14,18,23,25-26,28,36-37H,2,15-17H2,1,3-7H3/b14-13+/t18-,23+,25-,26-,28+,30+,31+/m0/s1
InChIKeyOHHFYHJNUOWAHY-OTVGYDARSA-N
XLogP3.25
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.65
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2R,3aR,5S,6E,11R,13R,13aS)-13-acetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3aR,5S,6E,11R,13R,13aS)-13-acetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] acetate?
The IUPAC name of [(1R,2R,3aR,5S,6E,11R,13R,13aS)-13-acetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] acetate (CID 164611076) is [(1R,2R,3aR,5S,6E,11R,13R,13aS)-13-acetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] acetate.
What is the SMILES notation for [(1R,2R,3aR,5S,6E,11R,13R,13aS)-13-acetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] acetate?
The canonical SMILES for [(1R,2R,3aR,5S,6E,11R,13R,13aS)-13-acetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] acetate is C=C1[C@H](OC(C)=O)CC(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(O)[C@H](OCc3ccccc3)[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,3aR,5S,6E,11R,13R,13aS)-13-acetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] acetate?
The InChIKey is OHHFYHJNUOWAHY-OTVGYDARSA-N. The full InChI is InChI=1S/C31H40O9/c1-18-13-14-29(5,6)24(34)15-23(39-20(3)32)19(2)26(40-21(4)33)25-28(38-16-22-11-9-8-10-12-22)30(7,36)17-31(25,37)27(18)35/h8-14,18,23,25-26,28,36-37H,2,15-17H2,1,3-7H3/b14-13+/t18-,23+,25-,26-,28+,30+,31+/m0/s1.
What are the key properties of [(1R,2R,3aR,5S,6E,11R,13R,13aS)-13-acetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] acetate?
[(1R,2R,3aR,5S,6E,11R,13R,13aS)-13-acetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] acetate has a molecular weight of 556.65 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3aR,5S,6E,11R,13R,13aS)-13-acetyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] acetate is sourced from PubChem (CID 164611076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).