(2R)-2-[2-[(1S,2S,4aS,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-2,3-dihydropyran-6-one

C19H28O2 — CID 162897290

IUPAC(2R)-2-[2-[(1S,2S,4aS,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-2,3-dihydropyran-6-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](CC[C@@H]3CC=CC(=O)O3)[C@@H](C)C=C[C@@H]2C1
InChIInChI=1S/C19H28O2/c1-13-6-10-18-15(12-13)8-7-14(2)17(18)11-9-16-4-3-5-19(20)21-16/h3,5,7-8,13-18H,4,6,9-12H2,1-2H3/t13-,14+,15-,16+,17+,18+/m1/s1
InChIKeyHYCDKITZTVRFKH-UFYUIRFASA-N
MW288.43 g/mol
LogP4.51
Rot. Bonds3

About (2R)-2-[2-[(1S,2S,4aS,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-2,3-dihydropyran-6-one

(2R)-2-[2-[(1S,2S,4aS,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-2,3-dihydropyran-6-one (PubChem CID 162897290) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (2R)-2-[2-[(1S,2S,4aS,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[2-[(1S,2S,4aS,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-2,3-dihydropyran-6-one
PubChem CID162897290
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(2R)-2-[2-[(1S,2S,4aS,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-2,3-dihydropyran-6-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](CC[C@@H]3CC=CC(=O)O3)[C@@H](C)C=C[C@@H]2C1
InChIInChI=1S/C19H28O2/c1-13-6-10-18-15(12-13)8-7-14(2)17(18)11-9-16-4-3-5-19(20)21-16/h3,5,7-8,13-18H,4,6,9-12H2,1-2H3/t13-,14+,15-,16+,17+,18+/m1/s1
InChIKeyHYCDKITZTVRFKH-UFYUIRFASA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-2-[2-[(1S,2S,4aS,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(1S,2S,4aS,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[2-[(1S,2S,4aS,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-2,3-dihydropyran-6-one (CID 162897290) is (2R)-2-[2-[(1S,2S,4aS,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[2-[(1S,2S,4aS,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[2-[(1S,2S,4aS,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-2,3-dihydropyran-6-one is C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H]3CC=CC(=O)O3)[C@@H](C)C=C[C@@H]2C1.
What is the InChIKey of (2R)-2-[2-[(1S,2S,4aS,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-2,3-dihydropyran-6-one?
The InChIKey is HYCDKITZTVRFKH-UFYUIRFASA-N. The full InChI is InChI=1S/C19H28O2/c1-13-6-10-18-15(12-13)8-7-14(2)17(18)11-9-16-4-3-5-19(20)21-16/h3,5,7-8,13-18H,4,6,9-12H2,1-2H3/t13-,14+,15-,16+,17+,18+/m1/s1.
What are the key properties of (2R)-2-[2-[(1S,2S,4aS,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-2,3-dihydropyran-6-one?
(2R)-2-[2-[(1S,2S,4aS,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-2,3-dihydropyran-6-one has a molecular weight of 288.43 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(1S,2S,4aS,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 162897290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).