(1aR,4aR,5S,7S,8aR)-7-acetyl-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydro-1aH-naphtho[4a,5-b]oxirene-5-carbonitrile

C14H17NO3 — CID 125113944

IUPAC(1aR,4aR,5S,7S,8aR)-7-acetyl-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydro-1aH-naphtho[4a,5-b]oxirene-5-carbonitrile
SMILESCC(=O)[C@H]1C[C@H](C#N)[C@@]2(C)CCC(=O)[C@@H]3O[C@@]32C1
InChIInChI=1S/C14H17NO3/c1-8(16)9-5-10(7-15)13(2)4-3-11(17)12-14(13,6-9)18-12/h9-10,12H,3-6H2,1-2H3/t9-,10+,12-,13+,14-/m0/s1
InChIKeySWLBIADUNXBSEY-DKUYFVBVSA-N
MW247.29 g/mol
LogP1.63
Rot. Bonds1

About (1aR,4aR,5S,7S,8aR)-7-acetyl-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydro-1aH-naphtho[4a,5-b]oxirene-5-carbonitrile

(1aR,4aR,5S,7S,8aR)-7-acetyl-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydro-1aH-naphtho[4a,5-b]oxirene-5-carbonitrile (PubChem CID 125113944) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (1aR,4aR,5S,7S,8aR)-7-acetyl-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydro-1aH-naphtho[4a,5-b]oxirene-5-carbonitrile.

Molecular Properties

Compound Name(1aR,4aR,5S,7S,8aR)-7-acetyl-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydro-1aH-naphtho[4a,5-b]oxirene-5-carbonitrile
PubChem CID125113944
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(1aR,4aR,5S,7S,8aR)-7-acetyl-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydro-1aH-naphtho[4a,5-b]oxirene-5-carbonitrile
SMILESCC(=O)[C@H]1C[C@H](C#N)[C@@]2(C)CCC(=O)[C@@H]3O[C@@]32C1
InChIInChI=1S/C14H17NO3/c1-8(16)9-5-10(7-15)13(2)4-3-11(17)12-14(13,6-9)18-12/h9-10,12H,3-6H2,1-2H3/t9-,10+,12-,13+,14-/m0/s1
InChIKeySWLBIADUNXBSEY-DKUYFVBVSA-N
XLogP1.63
TPSA70.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1aR,4aR,5S,7S,8aR)-7-acetyl-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydro-1aH-naphtho[4a,5-b]oxirene-5-carbonitrile?
The IUPAC name of (1aR,4aR,5S,7S,8aR)-7-acetyl-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydro-1aH-naphtho[4a,5-b]oxirene-5-carbonitrile (CID 125113944) is (1aR,4aR,5S,7S,8aR)-7-acetyl-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydro-1aH-naphtho[4a,5-b]oxirene-5-carbonitrile.
What is the SMILES notation for (1aR,4aR,5S,7S,8aR)-7-acetyl-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydro-1aH-naphtho[4a,5-b]oxirene-5-carbonitrile?
The canonical SMILES for (1aR,4aR,5S,7S,8aR)-7-acetyl-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydro-1aH-naphtho[4a,5-b]oxirene-5-carbonitrile is CC(=O)[C@H]1C[C@H](C#N)[C@@]2(C)CCC(=O)[C@@H]3O[C@@]32C1.
What is the InChIKey of (1aR,4aR,5S,7S,8aR)-7-acetyl-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydro-1aH-naphtho[4a,5-b]oxirene-5-carbonitrile?
The InChIKey is SWLBIADUNXBSEY-DKUYFVBVSA-N. The full InChI is InChI=1S/C14H17NO3/c1-8(16)9-5-10(7-15)13(2)4-3-11(17)12-14(13,6-9)18-12/h9-10,12H,3-6H2,1-2H3/t9-,10+,12-,13+,14-/m0/s1.
What are the key properties of (1aR,4aR,5S,7S,8aR)-7-acetyl-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydro-1aH-naphtho[4a,5-b]oxirene-5-carbonitrile?
(1aR,4aR,5S,7S,8aR)-7-acetyl-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydro-1aH-naphtho[4a,5-b]oxirene-5-carbonitrile has a molecular weight of 247.29 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,4aR,5S,7S,8aR)-7-acetyl-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydro-1aH-naphtho[4a,5-b]oxirene-5-carbonitrile is sourced from PubChem (CID 125113944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).