(5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-2,3,7,8-tetrahydronaphthalene-1,6-dione

C18H26O2 — CID 138963670

IUPAC(5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-2,3,7,8-tetrahydronaphthalene-1,6-dione
SMILESCC(C)=CCC[C@]1(C)C(=O)CC[C@]2(C)C(=O)CCC=C12
InChIInChI=1S/C18H26O2/c1-13(2)7-6-11-17(3)14-8-5-9-15(19)18(14,4)12-10-16(17)20/h7-8H,5-6,9-12H2,1-4H3/t17-,18-/m0/s1
InChIKeyNDOGPRQLWQVFJZ-ROUUACIJSA-N
MW274.40 g/mol
LogP4.40
Rot. Bonds3

About (5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-2,3,7,8-tetrahydronaphthalene-1,6-dione

(5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-2,3,7,8-tetrahydronaphthalene-1,6-dione (PubChem CID 138963670) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-2,3,7,8-tetrahydronaphthalene-1,6-dione.

Molecular Properties

Compound Name(5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-2,3,7,8-tetrahydronaphthalene-1,6-dione
PubChem CID138963670
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-2,3,7,8-tetrahydronaphthalene-1,6-dione
SMILESCC(C)=CCC[C@]1(C)C(=O)CC[C@]2(C)C(=O)CCC=C12
InChIInChI=1S/C18H26O2/c1-13(2)7-6-11-17(3)14-8-5-9-15(19)18(14,4)12-10-16(17)20/h7-8H,5-6,9-12H2,1-4H3/t17-,18-/m0/s1
InChIKeyNDOGPRQLWQVFJZ-ROUUACIJSA-N
XLogP4.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-2,3,7,8-tetrahydronaphthalene-1,6-dione with MolForge

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Related Compounds

(+)-Nootkatone
CID 1268142
1-(2,3,8,8-Tetramethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)ethanone
CID 109194
Eremophilone
CID 21591457
Nookatone
CID 20797
(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
CID 2751812
1-(2,3,8,8-Tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl)ethanone
CID 109193
Spiro[5.5]undec-8-en-1-one, 2,2,7,9-tetramethyl-
CID 10398572
(3S,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione
CID 72715093
(11R)-2,2,4,4-tetramethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undec-8-ene-1,3,5-trione
CID 101894895
(+-)-Wieland-Miescher ketone
CID 89262
2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4a-methyl-
CID 136654
11,12-Dihydronootkatone
CID 44235243

Frequently Asked Questions

What is the IUPAC name of (5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-2,3,7,8-tetrahydronaphthalene-1,6-dione?
The IUPAC name of (5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-2,3,7,8-tetrahydronaphthalene-1,6-dione (CID 138963670) is (5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-2,3,7,8-tetrahydronaphthalene-1,6-dione.
What is the SMILES notation for (5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-2,3,7,8-tetrahydronaphthalene-1,6-dione?
The canonical SMILES for (5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-2,3,7,8-tetrahydronaphthalene-1,6-dione is CC(C)=CCC[C@]1(C)C(=O)CC[C@]2(C)C(=O)CCC=C12.
What is the InChIKey of (5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-2,3,7,8-tetrahydronaphthalene-1,6-dione?
The InChIKey is NDOGPRQLWQVFJZ-ROUUACIJSA-N. The full InChI is InChI=1S/C18H26O2/c1-13(2)7-6-11-17(3)14-8-5-9-15(19)18(14,4)12-10-16(17)20/h7-8H,5-6,9-12H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of (5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-2,3,7,8-tetrahydronaphthalene-1,6-dione?
(5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-2,3,7,8-tetrahydronaphthalene-1,6-dione has a molecular weight of 274.40 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-2,3,7,8-tetrahydronaphthalene-1,6-dione is sourced from PubChem (CID 138963670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).