(8a-methyl-8-oxo-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C21H30O5 — CID 596360

IUPAC(8a-methyl-8-oxo-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12C(=O)CCCC1CCCC2OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C21H30O5/c1-18(2)19(3)11-12-21(18,26-16(19)23)17(24)25-15-10-6-8-13-7-5-9-14(22)20(13,15)4/h13,15H,5-12H2,1-4H3
InChIKeySWWOVMDGNUELJF-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.58
Rot. Bonds2

About (8a-methyl-8-oxo-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

(8a-methyl-8-oxo-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 596360) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (8a-methyl-8-oxo-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(8a-methyl-8-oxo-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID596360
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(8a-methyl-8-oxo-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12C(=O)CCCC1CCCC2OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C21H30O5/c1-18(2)19(3)11-12-21(18,26-16(19)23)17(24)25-15-10-6-8-13-7-5-9-14(22)20(13,15)4/h13,15H,5-12H2,1-4H3
InChIKeySWWOVMDGNUELJF-UHFFFAOYSA-N
XLogP3.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8a-methyl-8-oxo-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (8a-methyl-8-oxo-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 596360) is (8a-methyl-8-oxo-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (8a-methyl-8-oxo-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (8a-methyl-8-oxo-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC12C(=O)CCCC1CCCC2OC(=O)C12CCC(C)(C(=O)O1)C2(C)C.
What is the InChIKey of (8a-methyl-8-oxo-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is SWWOVMDGNUELJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5/c1-18(2)19(3)11-12-21(18,26-16(19)23)17(24)25-15-10-6-8-13-7-5-9-14(22)20(13,15)4/h13,15H,5-12H2,1-4H3.
What are the key properties of (8a-methyl-8-oxo-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
(8a-methyl-8-oxo-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8a-methyl-8-oxo-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 596360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).