2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2,4,4-trimethyl-1,3-dioxetane

C17H28O2 — CID 164584818

IUPAC2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2,4,4-trimethyl-1,3-dioxetane
SMILESC[C@@H]1CCC=C2CC[C@@H](C3(C)OC(C)(C)O3)C[C@]21C
InChIInChI=1S/C17H28O2/c1-12-7-6-8-13-9-10-14(11-16(12,13)4)17(5)18-15(2,3)19-17/h8,12,14H,6-7,9-11H2,1-5H3/t12-,14-,16+/m1/s1
InChIKeyFNCUPHWTBORPLP-XPKDYRNWSA-N
MW264.41 g/mol
LogP4.65
Rot. Bonds1

About 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2,4,4-trimethyl-1,3-dioxetane

2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2,4,4-trimethyl-1,3-dioxetane (PubChem CID 164584818) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2,4,4-trimethyl-1,3-dioxetane.

Molecular Properties

Compound Name2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2,4,4-trimethyl-1,3-dioxetane
PubChem CID164584818
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2,4,4-trimethyl-1,3-dioxetane
SMILESC[C@@H]1CCC=C2CC[C@@H](C3(C)OC(C)(C)O3)C[C@]21C
InChIInChI=1S/C17H28O2/c1-12-7-6-8-13-9-10-14(11-16(12,13)4)17(5)18-15(2,3)19-17/h8,12,14H,6-7,9-11H2,1-5H3/t12-,14-,16+/m1/s1
InChIKeyFNCUPHWTBORPLP-XPKDYRNWSA-N
XLogP4.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2,4,4-trimethyl-1,3-dioxetane with MolForge

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Related Compounds

1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone
CID 527185
2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene
CID 58321099
(3R,4aS,5R)-3-(2-methoxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 138732656
8,8a-dimethyl-2-prop-1-en-2-yl-1,3,4,6,7,8-hexahydronaphthalen-2-ol
CID 162850366
(1aS,7R,7bR)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene
CID 91753525
methyl (2E)-2-[(8S,8aR)-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-ylidene]propanoate
CID 20837748
methyl (2E)-2-[(8R,8aS)-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-ylidene]propanoate
CID 6428393
(2S)-2-[(1R,7aR)-7a-methyl-1,2,3,5,6,7-hexahydroinden-1-yl]propan-1-ol
CID 11850746
(3aR,9S,9aR,9bS)-3,9,9a-trimethyl-3,3a,4,5,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 22297206
(4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 59882806
(1S,3aS,9S,9aS)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol
CID 23425577
(1S,8S,9S,10R,13S,14S)-1,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 22801462

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2,4,4-trimethyl-1,3-dioxetane?
The IUPAC name of 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2,4,4-trimethyl-1,3-dioxetane (CID 164584818) is 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2,4,4-trimethyl-1,3-dioxetane.
What is the SMILES notation for 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2,4,4-trimethyl-1,3-dioxetane?
The canonical SMILES for 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2,4,4-trimethyl-1,3-dioxetane is C[C@@H]1CCC=C2CC[C@@H](C3(C)OC(C)(C)O3)C[C@]21C.
What is the InChIKey of 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2,4,4-trimethyl-1,3-dioxetane?
The InChIKey is FNCUPHWTBORPLP-XPKDYRNWSA-N. The full InChI is InChI=1S/C17H28O2/c1-12-7-6-8-13-9-10-14(11-16(12,13)4)17(5)18-15(2,3)19-17/h8,12,14H,6-7,9-11H2,1-5H3/t12-,14-,16+/m1/s1.
What are the key properties of 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2,4,4-trimethyl-1,3-dioxetane?
2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2,4,4-trimethyl-1,3-dioxetane has a molecular weight of 264.41 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2,4,4-trimethyl-1,3-dioxetane is sourced from PubChem (CID 164584818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).