(1S,3S,8aR)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile

C15H19NO — CID 11117846

IUPAC(1S,3S,8aR)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile
SMILESC=C(C)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H](C#N)C1
InChIInChI=1S/C15H19NO/c1-10(2)11-6-12-8-14(17)4-5-15(12,3)13(7-11)9-16/h8,11,13H,1,4-7H2,2-3H3/t11-,13-,15+/m1/s1
InChIKeyNDKLWVHUQFDPGB-KYOSRNDESA-N
MW229.32 g/mol
LogP3.41
Rot. Bonds1

About (1S,3S,8aR)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile

(1S,3S,8aR)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile (PubChem CID 11117846) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is (1S,3S,8aR)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name(1S,3S,8aR)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile
PubChem CID11117846
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name(1S,3S,8aR)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile
SMILESC=C(C)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H](C#N)C1
InChIInChI=1S/C15H19NO/c1-10(2)11-6-12-8-14(17)4-5-15(12,3)13(7-11)9-16/h8,11,13H,1,4-7H2,2-3H3/t11-,13-,15+/m1/s1
InChIKeyNDKLWVHUQFDPGB-KYOSRNDESA-N
XLogP3.41
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.41
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

(+)-Nootkatone
CID 1268142
(4bS,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 16202704
Dehydrofukinone
CID 177072
4,8a-Dimethyl-6-(prop-1-en-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one
CID 565648
Nookatone
CID 20797
(4bR,10aR)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 24962673
(4bS,8aR,10aS)-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 9840075
(4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthrene-3-carbonitrile
CID 10171717
(4aS,8aR,10aR)-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3,8a-dicarbonitrile
CID 10171839
(4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 10193084
(4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthrene-3-carbonitrile
CID 10286260
rel-(4bR,8aS,10aR)-10a-Ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile
CID 16202705

Frequently Asked Questions

What is the IUPAC name of (1S,3S,8aR)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile?
The IUPAC name of (1S,3S,8aR)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile (CID 11117846) is (1S,3S,8aR)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile.
What is the SMILES notation for (1S,3S,8aR)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile?
The canonical SMILES for (1S,3S,8aR)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile is C=C(C)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H](C#N)C1.
What is the InChIKey of (1S,3S,8aR)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile?
The InChIKey is NDKLWVHUQFDPGB-KYOSRNDESA-N. The full InChI is InChI=1S/C15H19NO/c1-10(2)11-6-12-8-14(17)4-5-15(12,3)13(7-11)9-16/h8,11,13H,1,4-7H2,2-3H3/t11-,13-,15+/m1/s1.
What are the key properties of (1S,3S,8aR)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile?
(1S,3S,8aR)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile has a molecular weight of 229.32 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8aR)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile is sourced from PubChem (CID 11117846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).