(2S,4aS,8aR)-4a,8,8-trimethyl-7-oxo-2-propan-2-yl-2,3,4,8a-tetrahydrochromene-6-carbonitrile

C16H23NO2 — CID 135263537

IUPAC(2S,4aS,8aR)-4a,8,8-trimethyl-7-oxo-2-propan-2-yl-2,3,4,8a-tetrahydrochromene-6-carbonitrile
SMILESCC(C)[C@@H]1CC[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2O1
InChIInChI=1S/C16H23NO2/c1-10(2)12-6-7-16(5)8-11(9-17)13(18)15(3,4)14(16)19-12/h8,10,12,14H,6-7H2,1-5H3/t12-,14-,16-/m0/s1
InChIKeyNZGODKLOOHGMFH-NOLJZWGESA-N
MW261.37 g/mol
LogP3.26
Rot. Bonds1

About (2S,4aS,8aR)-4a,8,8-trimethyl-7-oxo-2-propan-2-yl-2,3,4,8a-tetrahydrochromene-6-carbonitrile

(2S,4aS,8aR)-4a,8,8-trimethyl-7-oxo-2-propan-2-yl-2,3,4,8a-tetrahydrochromene-6-carbonitrile (PubChem CID 135263537) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (2S,4aS,8aR)-4a,8,8-trimethyl-7-oxo-2-propan-2-yl-2,3,4,8a-tetrahydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(2S,4aS,8aR)-4a,8,8-trimethyl-7-oxo-2-propan-2-yl-2,3,4,8a-tetrahydrochromene-6-carbonitrile
PubChem CID135263537
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(2S,4aS,8aR)-4a,8,8-trimethyl-7-oxo-2-propan-2-yl-2,3,4,8a-tetrahydrochromene-6-carbonitrile
SMILESCC(C)[C@@H]1CC[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2O1
InChIInChI=1S/C16H23NO2/c1-10(2)12-6-7-16(5)8-11(9-17)13(18)15(3,4)14(16)19-12/h8,10,12,14H,6-7H2,1-5H3/t12-,14-,16-/m0/s1
InChIKeyNZGODKLOOHGMFH-NOLJZWGESA-N
XLogP3.26
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,8aR)-4a,8,8-trimethyl-7-oxo-2-propan-2-yl-2,3,4,8a-tetrahydrochromene-6-carbonitrile?
The IUPAC name of (2S,4aS,8aR)-4a,8,8-trimethyl-7-oxo-2-propan-2-yl-2,3,4,8a-tetrahydrochromene-6-carbonitrile (CID 135263537) is (2S,4aS,8aR)-4a,8,8-trimethyl-7-oxo-2-propan-2-yl-2,3,4,8a-tetrahydrochromene-6-carbonitrile.
What is the SMILES notation for (2S,4aS,8aR)-4a,8,8-trimethyl-7-oxo-2-propan-2-yl-2,3,4,8a-tetrahydrochromene-6-carbonitrile?
The canonical SMILES for (2S,4aS,8aR)-4a,8,8-trimethyl-7-oxo-2-propan-2-yl-2,3,4,8a-tetrahydrochromene-6-carbonitrile is CC(C)[C@@H]1CC[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2O1.
What is the InChIKey of (2S,4aS,8aR)-4a,8,8-trimethyl-7-oxo-2-propan-2-yl-2,3,4,8a-tetrahydrochromene-6-carbonitrile?
The InChIKey is NZGODKLOOHGMFH-NOLJZWGESA-N. The full InChI is InChI=1S/C16H23NO2/c1-10(2)12-6-7-16(5)8-11(9-17)13(18)15(3,4)14(16)19-12/h8,10,12,14H,6-7H2,1-5H3/t12-,14-,16-/m0/s1.
What are the key properties of (2S,4aS,8aR)-4a,8,8-trimethyl-7-oxo-2-propan-2-yl-2,3,4,8a-tetrahydrochromene-6-carbonitrile?
(2S,4aS,8aR)-4a,8,8-trimethyl-7-oxo-2-propan-2-yl-2,3,4,8a-tetrahydrochromene-6-carbonitrile has a molecular weight of 261.37 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,8aR)-4a,8,8-trimethyl-7-oxo-2-propan-2-yl-2,3,4,8a-tetrahydrochromene-6-carbonitrile is sourced from PubChem (CID 135263537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).