(3aR,4R,7aS)-4-phenoxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one

C15H18O2 — CID 102066020

IUPAC(3aR,4R,7aS)-4-phenoxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
SMILESO=C1CC[C@@H]2[C@@H]1CCC[C@H]2Oc1ccccc1
InChIInChI=1S/C15H18O2/c16-14-10-9-13-12(14)7-4-8-15(13)17-11-5-2-1-3-6-11/h1-3,5-6,12-13,15H,4,7-10H2/t12-,13+,15+/m0/s1
InChIKeyYKTRWIUZOFWISM-GZBFAFLISA-N
MW230.31 g/mol
LogP3.21
Rot. Bonds2

About (3aR,4R,7aS)-4-phenoxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one

(3aR,4R,7aS)-4-phenoxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one (PubChem CID 102066020) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (3aR,4R,7aS)-4-phenoxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one.

Molecular Properties

Compound Name(3aR,4R,7aS)-4-phenoxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
PubChem CID102066020
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(3aR,4R,7aS)-4-phenoxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
SMILESO=C1CC[C@@H]2[C@@H]1CCC[C@H]2Oc1ccccc1
InChIInChI=1S/C15H18O2/c16-14-10-9-13-12(14)7-4-8-15(13)17-11-5-2-1-3-6-11/h1-3,5-6,12-13,15H,4,7-10H2/t12-,13+,15+/m0/s1
InChIKeyYKTRWIUZOFWISM-GZBFAFLISA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-4-phenoxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one?
The IUPAC name of (3aR,4R,7aS)-4-phenoxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one (CID 102066020) is (3aR,4R,7aS)-4-phenoxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one.
What is the SMILES notation for (3aR,4R,7aS)-4-phenoxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one?
The canonical SMILES for (3aR,4R,7aS)-4-phenoxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one is O=C1CC[C@@H]2[C@@H]1CCC[C@H]2Oc1ccccc1.
What is the InChIKey of (3aR,4R,7aS)-4-phenoxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one?
The InChIKey is YKTRWIUZOFWISM-GZBFAFLISA-N. The full InChI is InChI=1S/C15H18O2/c16-14-10-9-13-12(14)7-4-8-15(13)17-11-5-2-1-3-6-11/h1-3,5-6,12-13,15H,4,7-10H2/t12-,13+,15+/m0/s1.
What are the key properties of (3aR,4R,7aS)-4-phenoxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one?
(3aR,4R,7aS)-4-phenoxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one has a molecular weight of 230.31 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-4-phenoxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one is sourced from PubChem (CID 102066020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).