(4aS,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one

C14H20O2 — CID 163104707

IUPAC(4aS,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCC(C)(O)[C@@H]1CC[C@@]2(C)C=CC(=O)C=C2C1
InChIInChI=1S/C14H20O2/c1-13(2,16)10-4-6-14(3)7-5-12(15)9-11(14)8-10/h5,7,9-10,16H,4,6,8H2,1-3H3/t10-,14+/m1/s1
InChIKeyKFDQDHUQXSNVFJ-YGRLFVJLSA-N
MW220.31 g/mol
LogP2.63
Rot. Bonds1

About (4aS,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one

(4aS,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one (PubChem CID 163104707) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (4aS,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one
PubChem CID163104707
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(4aS,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCC(C)(O)[C@@H]1CC[C@@]2(C)C=CC(=O)C=C2C1
InChIInChI=1S/C14H20O2/c1-13(2,16)10-4-6-14(3)7-5-12(15)9-11(14)8-10/h5,7,9-10,16H,4,6,8H2,1-3H3/t10-,14+/m1/s1
InChIKeyKFDQDHUQXSNVFJ-YGRLFVJLSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one?
The IUPAC name of (4aS,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one (CID 163104707) is (4aS,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one.
What is the SMILES notation for (4aS,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one?
The canonical SMILES for (4aS,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one is CC(C)(O)[C@@H]1CC[C@@]2(C)C=CC(=O)C=C2C1.
What is the InChIKey of (4aS,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one?
The InChIKey is KFDQDHUQXSNVFJ-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H20O2/c1-13(2,16)10-4-6-14(3)7-5-12(15)9-11(14)8-10/h5,7,9-10,16H,4,6,8H2,1-3H3/t10-,14+/m1/s1.
What are the key properties of (4aS,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one?
(4aS,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one has a molecular weight of 220.31 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one is sourced from PubChem (CID 163104707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).