(3R,3aS,3bR,6aS,7aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,3b,6a,7,7a-hexahydrocyclopenta[a]pentalen-6-one

C15H20O2 — CID 11020762

IUPAC(3R,3aS,3bR,6aS,7aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,3b,6a,7,7a-hexahydrocyclopenta[a]pentalen-6-one
SMILESCC(C)(C)O[C@@H]1C=C[C@H]2C[C@@H]3C(=O)C=C[C@@H]3[C@H]21
InChIInChI=1S/C15H20O2/c1-15(2,3)17-13-7-4-9-8-11-10(14(9)13)5-6-12(11)16/h4-7,9-11,13-14H,8H2,1-3H3/t9-,10-,11-,13+,14-/m0/s1
InChIKeyULQHWBVXTWOORK-JZKMBYMZSA-N
MW232.32 g/mol
LogP2.75
Rot. Bonds1

About (3R,3aS,3bR,6aS,7aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,3b,6a,7,7a-hexahydrocyclopenta[a]pentalen-6-one

(3R,3aS,3bR,6aS,7aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,3b,6a,7,7a-hexahydrocyclopenta[a]pentalen-6-one (PubChem CID 11020762) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (3R,3aS,3bR,6aS,7aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,3b,6a,7,7a-hexahydrocyclopenta[a]pentalen-6-one.

Molecular Properties

Compound Name(3R,3aS,3bR,6aS,7aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,3b,6a,7,7a-hexahydrocyclopenta[a]pentalen-6-one
PubChem CID11020762
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(3R,3aS,3bR,6aS,7aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,3b,6a,7,7a-hexahydrocyclopenta[a]pentalen-6-one
SMILESCC(C)(C)O[C@@H]1C=C[C@H]2C[C@@H]3C(=O)C=C[C@@H]3[C@H]21
InChIInChI=1S/C15H20O2/c1-15(2,3)17-13-7-4-9-8-11-10(14(9)13)5-6-12(11)16/h4-7,9-11,13-14H,8H2,1-3H3/t9-,10-,11-,13+,14-/m0/s1
InChIKeyULQHWBVXTWOORK-JZKMBYMZSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,3aS,3bR,6aS,7aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,3b,6a,7,7a-hexahydrocyclopenta[a]pentalen-6-one with MolForge

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Related Compounds

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(2S,3aS,6aS)-6a-methyl-2-[(E)-3-oxobut-1-enyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-5-carbaldehyde
CID 17757843
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CID 134924259
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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,3bR,6aS,7aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,3b,6a,7,7a-hexahydrocyclopenta[a]pentalen-6-one?
The IUPAC name of (3R,3aS,3bR,6aS,7aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,3b,6a,7,7a-hexahydrocyclopenta[a]pentalen-6-one (CID 11020762) is (3R,3aS,3bR,6aS,7aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,3b,6a,7,7a-hexahydrocyclopenta[a]pentalen-6-one.
What is the SMILES notation for (3R,3aS,3bR,6aS,7aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,3b,6a,7,7a-hexahydrocyclopenta[a]pentalen-6-one?
The canonical SMILES for (3R,3aS,3bR,6aS,7aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,3b,6a,7,7a-hexahydrocyclopenta[a]pentalen-6-one is CC(C)(C)O[C@@H]1C=C[C@H]2C[C@@H]3C(=O)C=C[C@@H]3[C@H]21.
What is the InChIKey of (3R,3aS,3bR,6aS,7aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,3b,6a,7,7a-hexahydrocyclopenta[a]pentalen-6-one?
The InChIKey is ULQHWBVXTWOORK-JZKMBYMZSA-N. The full InChI is InChI=1S/C15H20O2/c1-15(2,3)17-13-7-4-9-8-11-10(14(9)13)5-6-12(11)16/h4-7,9-11,13-14H,8H2,1-3H3/t9-,10-,11-,13+,14-/m0/s1.
What are the key properties of (3R,3aS,3bR,6aS,7aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,3b,6a,7,7a-hexahydrocyclopenta[a]pentalen-6-one?
(3R,3aS,3bR,6aS,7aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,3b,6a,7,7a-hexahydrocyclopenta[a]pentalen-6-one has a molecular weight of 232.32 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,3bR,6aS,7aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,3b,6a,7,7a-hexahydrocyclopenta[a]pentalen-6-one is sourced from PubChem (CID 11020762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).