(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(pyridin-3-ylmethylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one

C18H21NO2 — CID 11529297

IUPAC(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(pyridin-3-ylmethylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC1=C2CCC[C@H](O)[C@@]2(C)C/C(=C\c2cccnc2)C1=O
InChIInChI=1S/C18H21NO2/c1-12-15-6-3-7-16(20)18(15,2)10-14(17(12)21)9-13-5-4-8-19-11-13/h4-5,8-9,11,16,20H,3,6-7,10H2,1-2H3/b14-9+/t16-,18-/m0/s1
InChIKeyDJDXYNDMCPXJJP-AOXAOBTDSA-N
MW283.37 g/mol
LogP3.31
Rot. Bonds1

About (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(pyridin-3-ylmethylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one

(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(pyridin-3-ylmethylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 11529297) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(pyridin-3-ylmethylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(pyridin-3-ylmethylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID11529297
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(pyridin-3-ylmethylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC1=C2CCC[C@H](O)[C@@]2(C)C/C(=C\c2cccnc2)C1=O
InChIInChI=1S/C18H21NO2/c1-12-15-6-3-7-16(20)18(15,2)10-14(17(12)21)9-13-5-4-8-19-11-13/h4-5,8-9,11,16,20H,3,6-7,10H2,1-2H3/b14-9+/t16-,18-/m0/s1
InChIKeyDJDXYNDMCPXJJP-AOXAOBTDSA-N
XLogP3.31
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(pyridin-3-ylmethylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(pyridin-3-ylmethylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 11529297) is (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(pyridin-3-ylmethylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(pyridin-3-ylmethylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(pyridin-3-ylmethylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one is CC1=C2CCC[C@H](O)[C@@]2(C)C/C(=C\c2cccnc2)C1=O.
What is the InChIKey of (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(pyridin-3-ylmethylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is DJDXYNDMCPXJJP-AOXAOBTDSA-N. The full InChI is InChI=1S/C18H21NO2/c1-12-15-6-3-7-16(20)18(15,2)10-14(17(12)21)9-13-5-4-8-19-11-13/h4-5,8-9,11,16,20H,3,6-7,10H2,1-2H3/b14-9+/t16-,18-/m0/s1.
What are the key properties of (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(pyridin-3-ylmethylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(pyridin-3-ylmethylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 283.37 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-(pyridin-3-ylmethylidene)-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 11529297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).