[(1S,3S,3aR,6S,6aR,10aS)-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-7,10-dioxo-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[j]naphthalen-8-yl] acetate

C22H30O4 — CID 25215561

IUPAC[(1S,3S,3aR,6S,6aR,10aS)-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-7,10-dioxo-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[j]naphthalen-8-yl] acetate
SMILESCC(=O)OC1=C(C)C(=O)[C@]23[C@H](C=C(C)C)C[C@H](C)[C@H]2CC[C@H](C)[C@H]3C1=O
InChIInChI=1S/C22H30O4/c1-11(2)9-16-10-13(4)17-8-7-12(3)18-19(24)20(26-15(6)23)14(5)21(25)22(16,17)18/h9,12-13,16-18H,7-8,10H2,1-6H3/t12-,13-,16+,17+,18-,22+/m0/s1
InChIKeyWDOBQQCCJAKODE-UPMQHEDOSA-N
MW358.48 g/mol
LogP4.25
Rot. Bonds2

About [(1S,3S,3aR,6S,6aR,10aS)-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-7,10-dioxo-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[j]naphthalen-8-yl] acetate

[(1S,3S,3aR,6S,6aR,10aS)-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-7,10-dioxo-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[j]naphthalen-8-yl] acetate (PubChem CID 25215561) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(1S,3S,3aR,6S,6aR,10aS)-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-7,10-dioxo-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[j]naphthalen-8-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,3aR,6S,6aR,10aS)-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-7,10-dioxo-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[j]naphthalen-8-yl] acetate
PubChem CID25215561
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(1S,3S,3aR,6S,6aR,10aS)-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-7,10-dioxo-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[j]naphthalen-8-yl] acetate
SMILESCC(=O)OC1=C(C)C(=O)[C@]23[C@H](C=C(C)C)C[C@H](C)[C@H]2CC[C@H](C)[C@H]3C1=O
InChIInChI=1S/C22H30O4/c1-11(2)9-16-10-13(4)17-8-7-12(3)18-19(24)20(26-15(6)23)14(5)21(25)22(16,17)18/h9,12-13,16-18H,7-8,10H2,1-6H3/t12-,13-,16+,17+,18-,22+/m0/s1
InChIKeyWDOBQQCCJAKODE-UPMQHEDOSA-N
XLogP4.25
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,3S,3aR,6S,6aR,10aS)-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-7,10-dioxo-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[j]naphthalen-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,3aR,6S,6aR,10aS)-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-7,10-dioxo-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[j]naphthalen-8-yl] acetate?
The IUPAC name of [(1S,3S,3aR,6S,6aR,10aS)-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-7,10-dioxo-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[j]naphthalen-8-yl] acetate (CID 25215561) is [(1S,3S,3aR,6S,6aR,10aS)-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-7,10-dioxo-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[j]naphthalen-8-yl] acetate.
What is the SMILES notation for [(1S,3S,3aR,6S,6aR,10aS)-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-7,10-dioxo-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[j]naphthalen-8-yl] acetate?
The canonical SMILES for [(1S,3S,3aR,6S,6aR,10aS)-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-7,10-dioxo-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[j]naphthalen-8-yl] acetate is CC(=O)OC1=C(C)C(=O)[C@]23[C@H](C=C(C)C)C[C@H](C)[C@H]2CC[C@H](C)[C@H]3C1=O.
What is the InChIKey of [(1S,3S,3aR,6S,6aR,10aS)-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-7,10-dioxo-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[j]naphthalen-8-yl] acetate?
The InChIKey is WDOBQQCCJAKODE-UPMQHEDOSA-N. The full InChI is InChI=1S/C22H30O4/c1-11(2)9-16-10-13(4)17-8-7-12(3)18-19(24)20(26-15(6)23)14(5)21(25)22(16,17)18/h9,12-13,16-18H,7-8,10H2,1-6H3/t12-,13-,16+,17+,18-,22+/m0/s1.
What are the key properties of [(1S,3S,3aR,6S,6aR,10aS)-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-7,10-dioxo-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[j]naphthalen-8-yl] acetate?
[(1S,3S,3aR,6S,6aR,10aS)-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-7,10-dioxo-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[j]naphthalen-8-yl] acetate has a molecular weight of 358.48 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,3aR,6S,6aR,10aS)-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-7,10-dioxo-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[j]naphthalen-8-yl] acetate is sourced from PubChem (CID 25215561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).