(4aS)-2,8,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

C13H16O2 — CID 101159660

IUPAC(4aS)-2,8,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCC1=CC(=O)[C@H]2CC=CC(C)C2(C)C1=O
InChIInChI=1S/C13H16O2/c1-8-7-11(14)10-6-4-5-9(2)13(10,3)12(8)15/h4-5,7,9-10H,6H2,1-3H3/t9?,10-,13?/m1/s1
InChIKeyWAPSBOZLMSVUGE-RUETXSTFSA-N
MW204.27 g/mol
LogP2.30
Rot. Bonds

About (4aS)-2,8,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

(4aS)-2,8,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 101159660) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (4aS)-2,8,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS)-2,8,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID101159660
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(4aS)-2,8,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCC1=CC(=O)[C@H]2CC=CC(C)C2(C)C1=O
InChIInChI=1S/C13H16O2/c1-8-7-11(14)10-6-4-5-9(2)13(10,3)12(8)15/h4-5,7,9-10H,6H2,1-3H3/t9?,10-,13?/m1/s1
InChIKeyWAPSBOZLMSVUGE-RUETXSTFSA-N
XLogP2.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4aR,8S,8aS)-2-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 15783867
(4aS,8R,8aS)-2,8a-dimethoxy-8-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 134979773
8-methoxy-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 15849263
(4aS,8aR)-2,6,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 15204350
(7R)-7-bromo-2,2,3-trimethylcyclohept-4-en-1-one
CID 101146474
7-ethenyl-8-(4-hydroxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 3306664
(1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 164675930
(5R,6S)-5,6-dihydroxy-2,6-dimethylcyclohex-2-ene-1,4-dione
CID 131004983
(1S,4aS,4bS,8S,8aS,9aS)-1,8-dimethyl-1,4,4a,4b,5,8,8a,9a-octahydrofluoren-9-one
CID 10910958
2,7-dihydroxy-7a-methyl-3,3a,4,7-tetrahydro-2H-inden-1-one
CID 130126784
(4aR,8R,8aS)-7-ethenyl-8-(2-hydroxy-3-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6637549
ethyl (6aS,7S,10aS)-7-methyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylate
CID 101396436

Frequently Asked Questions

What is the IUPAC name of (4aS)-2,8,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (4aS)-2,8,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 101159660) is (4aS)-2,8,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for (4aS)-2,8,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aS)-2,8,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is CC1=CC(=O)[C@H]2CC=CC(C)C2(C)C1=O.
What is the InChIKey of (4aS)-2,8,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is WAPSBOZLMSVUGE-RUETXSTFSA-N. The full InChI is InChI=1S/C13H16O2/c1-8-7-11(14)10-6-4-5-9(2)13(10,3)12(8)15/h4-5,7,9-10H,6H2,1-3H3/t9?,10-,13?/m1/s1.
What are the key properties of (4aS)-2,8,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aS)-2,8,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 204.27 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-2,8,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 101159660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).