(3S,8aS)-5,8a-dimethyl-3-propan-2-yl-1,3-dihydronaphthalen-2-one

C15H20O — CID 91752258

IUPAC(3S,8aS)-5,8a-dimethyl-3-propan-2-yl-1,3-dihydronaphthalen-2-one
SMILESCC1=CC=C[C@]2(C)CC(=O)[C@@H](C(C)C)C=C12
InChIInChI=1S/C15H20O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h5-8,10,12H,9H2,1-4H3/t12-,15-/m1/s1
InChIKeyZJWXBZANERDOCV-IUODEOHRSA-N
MW216.32 g/mol
LogP3.68
Rot. Bonds1

About (3S,8aS)-5,8a-dimethyl-3-propan-2-yl-1,3-dihydronaphthalen-2-one

(3S,8aS)-5,8a-dimethyl-3-propan-2-yl-1,3-dihydronaphthalen-2-one (PubChem CID 91752258) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is (3S,8aS)-5,8a-dimethyl-3-propan-2-yl-1,3-dihydronaphthalen-2-one.

Molecular Properties

Compound Name(3S,8aS)-5,8a-dimethyl-3-propan-2-yl-1,3-dihydronaphthalen-2-one
PubChem CID91752258
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name(3S,8aS)-5,8a-dimethyl-3-propan-2-yl-1,3-dihydronaphthalen-2-one
SMILESCC1=CC=C[C@]2(C)CC(=O)[C@@H](C(C)C)C=C12
InChIInChI=1S/C15H20O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h5-8,10,12H,9H2,1-4H3/t12-,15-/m1/s1
InChIKeyZJWXBZANERDOCV-IUODEOHRSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-5,8a-dimethyl-3-propan-2-yl-1,3-dihydronaphthalen-2-one?
The IUPAC name of (3S,8aS)-5,8a-dimethyl-3-propan-2-yl-1,3-dihydronaphthalen-2-one (CID 91752258) is (3S,8aS)-5,8a-dimethyl-3-propan-2-yl-1,3-dihydronaphthalen-2-one.
What is the SMILES notation for (3S,8aS)-5,8a-dimethyl-3-propan-2-yl-1,3-dihydronaphthalen-2-one?
The canonical SMILES for (3S,8aS)-5,8a-dimethyl-3-propan-2-yl-1,3-dihydronaphthalen-2-one is CC1=CC=C[C@]2(C)CC(=O)[C@@H](C(C)C)C=C12.
What is the InChIKey of (3S,8aS)-5,8a-dimethyl-3-propan-2-yl-1,3-dihydronaphthalen-2-one?
The InChIKey is ZJWXBZANERDOCV-IUODEOHRSA-N. The full InChI is InChI=1S/C15H20O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h5-8,10,12H,9H2,1-4H3/t12-,15-/m1/s1.
What are the key properties of (3S,8aS)-5,8a-dimethyl-3-propan-2-yl-1,3-dihydronaphthalen-2-one?
(3S,8aS)-5,8a-dimethyl-3-propan-2-yl-1,3-dihydronaphthalen-2-one has a molecular weight of 216.32 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-5,8a-dimethyl-3-propan-2-yl-1,3-dihydronaphthalen-2-one is sourced from PubChem (CID 91752258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).