(4aR,5S)-1-methyl-5-(oxan-2-yloxy)-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C22H28O3 — CID 118291403

IUPAC(4aR,5S)-1-methyl-5-(oxan-2-yloxy)-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C2CCC[C@H](OC3CCCCO3)[C@@]2(c2ccccc2)CCC1=O
InChIInChI=1S/C22H28O3/c1-16-18-10-7-11-20(25-21-12-5-6-15-24-21)22(18,14-13-19(16)23)17-8-3-2-4-9-17/h2-4,8-9,20-21H,5-7,10-15H2,1H3/t20-,21?,22+/m0/s1
InChIKeyOEEDSMVZPXZIGL-JAFNVKOHSA-N
MW340.46 g/mol
LogP4.70
Rot. Bonds3

About (4aR,5S)-1-methyl-5-(oxan-2-yloxy)-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4aR,5S)-1-methyl-5-(oxan-2-yloxy)-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 118291403) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (4aR,5S)-1-methyl-5-(oxan-2-yloxy)-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR,5S)-1-methyl-5-(oxan-2-yloxy)-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID118291403
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(4aR,5S)-1-methyl-5-(oxan-2-yloxy)-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C2CCC[C@H](OC3CCCCO3)[C@@]2(c2ccccc2)CCC1=O
InChIInChI=1S/C22H28O3/c1-16-18-10-7-11-20(25-21-12-5-6-15-24-21)22(18,14-13-19(16)23)17-8-3-2-4-9-17/h2-4,8-9,20-21H,5-7,10-15H2,1H3/t20-,21?,22+/m0/s1
InChIKeyOEEDSMVZPXZIGL-JAFNVKOHSA-N
XLogP4.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-1-methyl-5-(oxan-2-yloxy)-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aR,5S)-1-methyl-5-(oxan-2-yloxy)-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 118291403) is (4aR,5S)-1-methyl-5-(oxan-2-yloxy)-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aR,5S)-1-methyl-5-(oxan-2-yloxy)-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aR,5S)-1-methyl-5-(oxan-2-yloxy)-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC1=C2CCC[C@H](OC3CCCCO3)[C@@]2(c2ccccc2)CCC1=O.
What is the InChIKey of (4aR,5S)-1-methyl-5-(oxan-2-yloxy)-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is OEEDSMVZPXZIGL-JAFNVKOHSA-N. The full InChI is InChI=1S/C22H28O3/c1-16-18-10-7-11-20(25-21-12-5-6-15-24-21)22(18,14-13-19(16)23)17-8-3-2-4-9-17/h2-4,8-9,20-21H,5-7,10-15H2,1H3/t20-,21?,22+/m0/s1.
What are the key properties of (4aR,5S)-1-methyl-5-(oxan-2-yloxy)-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aR,5S)-1-methyl-5-(oxan-2-yloxy)-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 340.46 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-1-methyl-5-(oxan-2-yloxy)-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 118291403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).