(1S,3S,4aS,8aS)-4a-hydroxy-8a-methyl-6-oxo-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalene-1-carbonitrile

C15H21NO2 — CID 125113976

IUPAC(1S,3S,4aS,8aS)-4a-hydroxy-8a-methyl-6-oxo-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalene-1-carbonitrile
SMILESC=C(C)[C@H]1C[C@H](C#N)[C@]2(C)CCC(=O)C[C@@]2(O)C1
InChIInChI=1S/C15H21NO2/c1-10(2)11-6-12(9-16)14(3)5-4-13(17)8-15(14,18)7-11/h11-12,18H,1,4-8H2,2-3H3/t11-,12+,14-,15-/m0/s1
InChIKeyVHGWSMCAHSJSNJ-NEBZKDRISA-N
MW247.34 g/mol
LogP2.60
Rot. Bonds1

About (1S,3S,4aS,8aS)-4a-hydroxy-8a-methyl-6-oxo-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalene-1-carbonitrile

(1S,3S,4aS,8aS)-4a-hydroxy-8a-methyl-6-oxo-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalene-1-carbonitrile (PubChem CID 125113976) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (1S,3S,4aS,8aS)-4a-hydroxy-8a-methyl-6-oxo-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalene-1-carbonitrile.

Molecular Properties

Compound Name(1S,3S,4aS,8aS)-4a-hydroxy-8a-methyl-6-oxo-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalene-1-carbonitrile
PubChem CID125113976
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(1S,3S,4aS,8aS)-4a-hydroxy-8a-methyl-6-oxo-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalene-1-carbonitrile
SMILESC=C(C)[C@H]1C[C@H](C#N)[C@]2(C)CCC(=O)C[C@@]2(O)C1
InChIInChI=1S/C15H21NO2/c1-10(2)11-6-12(9-16)14(3)5-4-13(17)8-15(14,18)7-11/h11-12,18H,1,4-8H2,2-3H3/t11-,12+,14-,15-/m0/s1
InChIKeyVHGWSMCAHSJSNJ-NEBZKDRISA-N
XLogP2.60
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4aS,8aS)-4a-hydroxy-8a-methyl-6-oxo-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalene-1-carbonitrile?
The IUPAC name of (1S,3S,4aS,8aS)-4a-hydroxy-8a-methyl-6-oxo-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalene-1-carbonitrile (CID 125113976) is (1S,3S,4aS,8aS)-4a-hydroxy-8a-methyl-6-oxo-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalene-1-carbonitrile.
What is the SMILES notation for (1S,3S,4aS,8aS)-4a-hydroxy-8a-methyl-6-oxo-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalene-1-carbonitrile?
The canonical SMILES for (1S,3S,4aS,8aS)-4a-hydroxy-8a-methyl-6-oxo-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalene-1-carbonitrile is C=C(C)[C@H]1C[C@H](C#N)[C@]2(C)CCC(=O)C[C@@]2(O)C1.
What is the InChIKey of (1S,3S,4aS,8aS)-4a-hydroxy-8a-methyl-6-oxo-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalene-1-carbonitrile?
The InChIKey is VHGWSMCAHSJSNJ-NEBZKDRISA-N. The full InChI is InChI=1S/C15H21NO2/c1-10(2)11-6-12(9-16)14(3)5-4-13(17)8-15(14,18)7-11/h11-12,18H,1,4-8H2,2-3H3/t11-,12+,14-,15-/m0/s1.
What are the key properties of (1S,3S,4aS,8aS)-4a-hydroxy-8a-methyl-6-oxo-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalene-1-carbonitrile?
(1S,3S,4aS,8aS)-4a-hydroxy-8a-methyl-6-oxo-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalene-1-carbonitrile has a molecular weight of 247.34 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4aS,8aS)-4a-hydroxy-8a-methyl-6-oxo-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalene-1-carbonitrile is sourced from PubChem (CID 125113976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).