(3aS,7aS)-7a-methyl-3-phenoxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C16H20O2 — CID 15806469

IUPAC(3aS,7aS)-7a-methyl-3-phenoxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC[C@@]12CCCC(=O)[C@@H]1C(Oc1ccccc1)CC2
InChIInChI=1S/C16H20O2/c1-16-10-5-8-13(17)15(16)14(9-11-16)18-12-6-3-2-4-7-12/h2-4,6-7,14-15H,5,8-11H2,1H3/t14?,15-,16+/m1/s1
InChIKeyDAEGXEMJYKAMQA-JAIYHHTPSA-N
MW244.33 g/mol
LogP3.60
Rot. Bonds2

About (3aS,7aS)-7a-methyl-3-phenoxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(3aS,7aS)-7a-methyl-3-phenoxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 15806469) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (3aS,7aS)-7a-methyl-3-phenoxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(3aS,7aS)-7a-methyl-3-phenoxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID15806469
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(3aS,7aS)-7a-methyl-3-phenoxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC[C@@]12CCCC(=O)[C@@H]1C(Oc1ccccc1)CC2
InChIInChI=1S/C16H20O2/c1-16-10-5-8-13(17)15(16)14(9-11-16)18-12-6-3-2-4-7-12/h2-4,6-7,14-15H,5,8-11H2,1H3/t14?,15-,16+/m1/s1
InChIKeyDAEGXEMJYKAMQA-JAIYHHTPSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-7a-methyl-3-phenoxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (3aS,7aS)-7a-methyl-3-phenoxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 15806469) is (3aS,7aS)-7a-methyl-3-phenoxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (3aS,7aS)-7a-methyl-3-phenoxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (3aS,7aS)-7a-methyl-3-phenoxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is C[C@@]12CCCC(=O)[C@@H]1C(Oc1ccccc1)CC2.
What is the InChIKey of (3aS,7aS)-7a-methyl-3-phenoxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is DAEGXEMJYKAMQA-JAIYHHTPSA-N. The full InChI is InChI=1S/C16H20O2/c1-16-10-5-8-13(17)15(16)14(9-11-16)18-12-6-3-2-4-7-12/h2-4,6-7,14-15H,5,8-11H2,1H3/t14?,15-,16+/m1/s1.
What are the key properties of (3aS,7aS)-7a-methyl-3-phenoxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(3aS,7aS)-7a-methyl-3-phenoxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 244.33 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-7a-methyl-3-phenoxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 15806469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).