(4aS,5S)-3-methoxy-4a,5-dimethyl-5,6-dihydronaphthalen-2-one

C13H16O2 — CID 127028247

IUPAC(4aS,5S)-3-methoxy-4a,5-dimethyl-5,6-dihydronaphthalen-2-one
SMILESCOC1=C[C@@]2(C)C(=CC1=O)C=CC[C@@H]2C
InChIInChI=1S/C13H16O2/c1-9-5-4-6-10-7-11(14)12(15-3)8-13(9,10)2/h4,6-9H,5H2,1-3H3/t9-,13+/m0/s1
InChIKeyFNZHWRCGFCXZDC-TVQRCGJNSA-N
MW204.27 g/mol
LogP2.63
Rot. Bonds1

About (4aS,5S)-3-methoxy-4a,5-dimethyl-5,6-dihydronaphthalen-2-one

(4aS,5S)-3-methoxy-4a,5-dimethyl-5,6-dihydronaphthalen-2-one (PubChem CID 127028247) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (4aS,5S)-3-methoxy-4a,5-dimethyl-5,6-dihydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S)-3-methoxy-4a,5-dimethyl-5,6-dihydronaphthalen-2-one
PubChem CID127028247
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(4aS,5S)-3-methoxy-4a,5-dimethyl-5,6-dihydronaphthalen-2-one
SMILESCOC1=C[C@@]2(C)C(=CC1=O)C=CC[C@@H]2C
InChIInChI=1S/C13H16O2/c1-9-5-4-6-10-7-11(14)12(15-3)8-13(9,10)2/h4,6-9H,5H2,1-3H3/t9-,13+/m0/s1
InChIKeyFNZHWRCGFCXZDC-TVQRCGJNSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Argentone
CID 10824338
(8aS)-7-methoxy-8a-methyl-3-propan-2-yl-1H-naphthalene-2,6-dione
CID 10610431
(4aS)-3-methoxy-4a-methyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one
CID 10489753
(1R,8aR)-7-methoxy-1,8a-dimethyl-1H-naphthalene-2,6-dione
CID 127028248
(1S,8aR)-7-methoxy-1,8a-dimethyl-1H-naphthalene-2,6-dione
CID 127028249
(4aR,8R)-3-methoxy-4a,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 10878313
2-[(E)-3,5-dimethyl-4-oxohex-1-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 11357478
2-methoxy-5-[(E)-5-methyl-4-oxohex-1-enyl]cyclohexa-2,5-diene-1,4-dione
CID 12109749
7-isopropyl-3-methoxy-4a-methyl-5,6,7,8-tetrahydro-2(4aH)-naphthalenone
CID 7123276
2-[(2,6,6-Trimethylcyclohex-2-en-1-yl)methylidene]oxetan-3-one
CID 53947294
3-Methoxy-1,4a-dimethyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one
CID 85280557
6-Cyclohexyl-2-methoxycyclohepta-2,4,6-trien-1-one
CID 146179009

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-3-methoxy-4a,5-dimethyl-5,6-dihydronaphthalen-2-one?
The IUPAC name of (4aS,5S)-3-methoxy-4a,5-dimethyl-5,6-dihydronaphthalen-2-one (CID 127028247) is (4aS,5S)-3-methoxy-4a,5-dimethyl-5,6-dihydronaphthalen-2-one.
What is the SMILES notation for (4aS,5S)-3-methoxy-4a,5-dimethyl-5,6-dihydronaphthalen-2-one?
The canonical SMILES for (4aS,5S)-3-methoxy-4a,5-dimethyl-5,6-dihydronaphthalen-2-one is COC1=C[C@@]2(C)C(=CC1=O)C=CC[C@@H]2C.
What is the InChIKey of (4aS,5S)-3-methoxy-4a,5-dimethyl-5,6-dihydronaphthalen-2-one?
The InChIKey is FNZHWRCGFCXZDC-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H16O2/c1-9-5-4-6-10-7-11(14)12(15-3)8-13(9,10)2/h4,6-9H,5H2,1-3H3/t9-,13+/m0/s1.
What are the key properties of (4aS,5S)-3-methoxy-4a,5-dimethyl-5,6-dihydronaphthalen-2-one?
(4aS,5S)-3-methoxy-4a,5-dimethyl-5,6-dihydronaphthalen-2-one has a molecular weight of 204.27 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-3-methoxy-4a,5-dimethyl-5,6-dihydronaphthalen-2-one is sourced from PubChem (CID 127028247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).