[(3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-(5-methyl-6-oxopyran-2-yl)hepta-3,5-dien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate

C32H42O5 — CID 5469757

IUPAC[(3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-(5-methyl-6-oxopyran-2-yl)hepta-3,5-dien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C(C)/C=C/C=C(\C)c4ccc(C)c(=O)o4)C(=O)C[C@@H]23)C1(C)C
InChIInChI=1S/C32H42O5/c1-19(24-13-12-21(3)29(35)37-24)10-9-11-20(2)28-23(34)18-26-31(7)17-15-27(36-22(4)33)30(5,6)25(31)14-16-32(26,28)8/h9-13,25-27H,14-18H2,1-8H3/b11-9+,19-10+,28-20+/t25-,26-,27-,31-,32-/m0/s1
InChIKeyFXUTZQWZMMBKRZ-FMVWLMIFSA-N
MW506.68 g/mol
LogP6.99
Rot. Bonds4

About [(3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-(5-methyl-6-oxopyran-2-yl)hepta-3,5-dien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate

[(3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-(5-methyl-6-oxopyran-2-yl)hepta-3,5-dien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate (PubChem CID 5469757) has the molecular formula C32H42O5 and a molecular weight of 506.68 g/mol. Its IUPAC name is [(3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-(5-methyl-6-oxopyran-2-yl)hepta-3,5-dien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate.

Molecular Properties

Compound Name[(3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-(5-methyl-6-oxopyran-2-yl)hepta-3,5-dien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate
PubChem CID5469757
Molecular FormulaC32H42O5
Molecular Weight506.68 g/mol
Exact Mass506.30
IUPAC Name[(3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-(5-methyl-6-oxopyran-2-yl)hepta-3,5-dien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C(C)/C=C/C=C(\C)c4ccc(C)c(=O)o4)C(=O)C[C@@H]23)C1(C)C
InChIInChI=1S/C32H42O5/c1-19(24-13-12-21(3)29(35)37-24)10-9-11-20(2)28-23(34)18-26-31(7)17-15-27(36-22(4)33)30(5,6)25(31)14-16-32(26,28)8/h9-13,25-27H,14-18H2,1-8H3/b11-9+,19-10+,28-20+/t25-,26-,27-,31-,32-/m0/s1
InChIKeyFXUTZQWZMMBKRZ-FMVWLMIFSA-N
XLogP6.99
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-(5-methyl-6-oxopyran-2-yl)hepta-3,5-dien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-(5-methyl-6-oxopyran-2-yl)hepta-3,5-dien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate?
The IUPAC name of [(3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-(5-methyl-6-oxopyran-2-yl)hepta-3,5-dien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate (CID 5469757) is [(3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-(5-methyl-6-oxopyran-2-yl)hepta-3,5-dien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate.
What is the SMILES notation for [(3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-(5-methyl-6-oxopyran-2-yl)hepta-3,5-dien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate?
The canonical SMILES for [(3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-(5-methyl-6-oxopyran-2-yl)hepta-3,5-dien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C(C)/C=C/C=C(\C)c4ccc(C)c(=O)o4)C(=O)C[C@@H]23)C1(C)C.
What is the InChIKey of [(3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-(5-methyl-6-oxopyran-2-yl)hepta-3,5-dien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate?
The InChIKey is FXUTZQWZMMBKRZ-FMVWLMIFSA-N. The full InChI is InChI=1S/C32H42O5/c1-19(24-13-12-21(3)29(35)37-24)10-9-11-20(2)28-23(34)18-26-31(7)17-15-27(36-22(4)33)30(5,6)25(31)14-16-32(26,28)8/h9-13,25-27H,14-18H2,1-8H3/b11-9+,19-10+,28-20+/t25-,26-,27-,31-,32-/m0/s1.
What are the key properties of [(3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-(5-methyl-6-oxopyran-2-yl)hepta-3,5-dien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate?
[(3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-(5-methyl-6-oxopyran-2-yl)hepta-3,5-dien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate has a molecular weight of 506.68 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-(5-methyl-6-oxopyran-2-yl)hepta-3,5-dien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate is sourced from PubChem (CID 5469757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).