(2S,4aR,8aS)-2,4a,8,8-tetramethyl-3,7-dioxo-4,8a-dihydrochromene-6-carbonitrile

C14H17NO3 — CID 135263532

IUPAC(2S,4aR,8aS)-2,4a,8,8-tetramethyl-3,7-dioxo-4,8a-dihydrochromene-6-carbonitrile
SMILESC[C@@H]1O[C@@H]2C(C)(C)C(=O)C(C#N)=C[C@@]2(C)CC1=O
InChIInChI=1S/C14H17NO3/c1-8-10(16)6-14(4)5-9(7-15)11(17)13(2,3)12(14)18-8/h5,8,12H,6H2,1-4H3/t8-,12+,14-/m0/s1
InChIKeyZDEYTQFHUIBNQF-PELMWDNLSA-N
MW247.29 g/mol
LogP1.80
Rot. Bonds

About (2S,4aR,8aS)-2,4a,8,8-tetramethyl-3,7-dioxo-4,8a-dihydrochromene-6-carbonitrile

(2S,4aR,8aS)-2,4a,8,8-tetramethyl-3,7-dioxo-4,8a-dihydrochromene-6-carbonitrile (PubChem CID 135263532) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (2S,4aR,8aS)-2,4a,8,8-tetramethyl-3,7-dioxo-4,8a-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(2S,4aR,8aS)-2,4a,8,8-tetramethyl-3,7-dioxo-4,8a-dihydrochromene-6-carbonitrile
PubChem CID135263532
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(2S,4aR,8aS)-2,4a,8,8-tetramethyl-3,7-dioxo-4,8a-dihydrochromene-6-carbonitrile
SMILESC[C@@H]1O[C@@H]2C(C)(C)C(=O)C(C#N)=C[C@@]2(C)CC1=O
InChIInChI=1S/C14H17NO3/c1-8-10(16)6-14(4)5-9(7-15)11(17)13(2,3)12(14)18-8/h5,8,12H,6H2,1-4H3/t8-,12+,14-/m0/s1
InChIKeyZDEYTQFHUIBNQF-PELMWDNLSA-N
XLogP1.80
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,8aS)-2,4a,8,8-tetramethyl-3,7-dioxo-4,8a-dihydrochromene-6-carbonitrile?
The IUPAC name of (2S,4aR,8aS)-2,4a,8,8-tetramethyl-3,7-dioxo-4,8a-dihydrochromene-6-carbonitrile (CID 135263532) is (2S,4aR,8aS)-2,4a,8,8-tetramethyl-3,7-dioxo-4,8a-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (2S,4aR,8aS)-2,4a,8,8-tetramethyl-3,7-dioxo-4,8a-dihydrochromene-6-carbonitrile?
The canonical SMILES for (2S,4aR,8aS)-2,4a,8,8-tetramethyl-3,7-dioxo-4,8a-dihydrochromene-6-carbonitrile is C[C@@H]1O[C@@H]2C(C)(C)C(=O)C(C#N)=C[C@@]2(C)CC1=O.
What is the InChIKey of (2S,4aR,8aS)-2,4a,8,8-tetramethyl-3,7-dioxo-4,8a-dihydrochromene-6-carbonitrile?
The InChIKey is ZDEYTQFHUIBNQF-PELMWDNLSA-N. The full InChI is InChI=1S/C14H17NO3/c1-8-10(16)6-14(4)5-9(7-15)11(17)13(2,3)12(14)18-8/h5,8,12H,6H2,1-4H3/t8-,12+,14-/m0/s1.
What are the key properties of (2S,4aR,8aS)-2,4a,8,8-tetramethyl-3,7-dioxo-4,8a-dihydrochromene-6-carbonitrile?
(2S,4aR,8aS)-2,4a,8,8-tetramethyl-3,7-dioxo-4,8a-dihydrochromene-6-carbonitrile has a molecular weight of 247.29 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8aS)-2,4a,8,8-tetramethyl-3,7-dioxo-4,8a-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 135263532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).