[(3R,3aR,3bR,4R,6aS,7aS)-3,3a,5,5-tetramethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-4-yl] acetate

C17H26O3 — CID 56590832

IUPAC[(3R,3aR,3bR,4R,6aS,7aS)-3,3a,5,5-tetramethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H](C[C@H]3CC(=O)[C@H](C)[C@]32C)CC1(C)C
InChIInChI=1S/C17H26O3/c1-9-13(19)7-12-6-11-8-16(3,4)15(20-10(2)18)14(11)17(9,12)5/h9,11-12,14-15H,6-8H2,1-5H3/t9-,11-,12-,14-,15+,17+/m0/s1
InChIKeyURDGIPJVKDNRPP-JIEKEUTFSA-N
MW278.39 g/mol
LogP3.22
Rot. Bonds1

About [(3R,3aR,3bR,4R,6aS,7aS)-3,3a,5,5-tetramethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-4-yl] acetate

[(3R,3aR,3bR,4R,6aS,7aS)-3,3a,5,5-tetramethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-4-yl] acetate (PubChem CID 56590832) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(3R,3aR,3bR,4R,6aS,7aS)-3,3a,5,5-tetramethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-4-yl] acetate.

Molecular Properties

Compound Name[(3R,3aR,3bR,4R,6aS,7aS)-3,3a,5,5-tetramethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-4-yl] acetate
PubChem CID56590832
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(3R,3aR,3bR,4R,6aS,7aS)-3,3a,5,5-tetramethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H](C[C@H]3CC(=O)[C@H](C)[C@]32C)CC1(C)C
InChIInChI=1S/C17H26O3/c1-9-13(19)7-12-6-11-8-16(3,4)15(20-10(2)18)14(11)17(9,12)5/h9,11-12,14-15H,6-8H2,1-5H3/t9-,11-,12-,14-,15+,17+/m0/s1
InChIKeyURDGIPJVKDNRPP-JIEKEUTFSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3R,3aR,3bR,4R,6aS,7aS)-3,3a,5,5-tetramethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,3bR,4R,6aS,7aS)-3,3a,5,5-tetramethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-4-yl] acetate?
The IUPAC name of [(3R,3aR,3bR,4R,6aS,7aS)-3,3a,5,5-tetramethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-4-yl] acetate (CID 56590832) is [(3R,3aR,3bR,4R,6aS,7aS)-3,3a,5,5-tetramethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-4-yl] acetate.
What is the SMILES notation for [(3R,3aR,3bR,4R,6aS,7aS)-3,3a,5,5-tetramethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-4-yl] acetate?
The canonical SMILES for [(3R,3aR,3bR,4R,6aS,7aS)-3,3a,5,5-tetramethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-4-yl] acetate is CC(=O)O[C@@H]1[C@@H]2[C@@H](C[C@H]3CC(=O)[C@H](C)[C@]32C)CC1(C)C.
What is the InChIKey of [(3R,3aR,3bR,4R,6aS,7aS)-3,3a,5,5-tetramethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-4-yl] acetate?
The InChIKey is URDGIPJVKDNRPP-JIEKEUTFSA-N. The full InChI is InChI=1S/C17H26O3/c1-9-13(19)7-12-6-11-8-16(3,4)15(20-10(2)18)14(11)17(9,12)5/h9,11-12,14-15H,6-8H2,1-5H3/t9-,11-,12-,14-,15+,17+/m0/s1.
What are the key properties of [(3R,3aR,3bR,4R,6aS,7aS)-3,3a,5,5-tetramethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-4-yl] acetate?
[(3R,3aR,3bR,4R,6aS,7aS)-3,3a,5,5-tetramethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-4-yl] acetate has a molecular weight of 278.39 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,3bR,4R,6aS,7aS)-3,3a,5,5-tetramethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-4-yl] acetate is sourced from PubChem (CID 56590832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).