(6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-dione

C19H26O3 — CID 146292504

IUPAC(6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-dione
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3CC(=O)CC(=O)O3)[C@H]2CC1
InChIInChI=1S/C19H26O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,9,12-13,16-18H,3,6-8,10-11H2,1-2H3/t12-,13+,16-,17+,18+/m1/s1
InChIKeyXUPVICFKXKGOEM-VGVSJJQXSA-N
MW302.41 g/mol
LogP3.84
Rot. Bonds3

About (6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-dione

(6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-dione (PubChem CID 146292504) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name(6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-dione
PubChem CID146292504
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-dione
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3CC(=O)CC(=O)O3)[C@H]2CC1
InChIInChI=1S/C19H26O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,9,12-13,16-18H,3,6-8,10-11H2,1-2H3/t12-,13+,16-,17+,18+/m1/s1
InChIKeyXUPVICFKXKGOEM-VGVSJJQXSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-dione?
The IUPAC name of (6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-dione (CID 146292504) is (6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-dione.
What is the SMILES notation for (6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-dione?
The canonical SMILES for (6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-dione is C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3CC(=O)CC(=O)O3)[C@H]2CC1.
What is the InChIKey of (6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-dione?
The InChIKey is XUPVICFKXKGOEM-VGVSJJQXSA-N. The full InChI is InChI=1S/C19H26O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,9,12-13,16-18H,3,6-8,10-11H2,1-2H3/t12-,13+,16-,17+,18+/m1/s1.
What are the key properties of (6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-dione?
(6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-dione has a molecular weight of 302.41 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-dione is sourced from PubChem (CID 146292504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).