3a,6,6,9,9a-pentamethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one

C17H28O2 — CID 123771473

IUPAC3a,6,6,9,9a-pentamethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
SMILESCC1CCC(C)(C)C2CCC3(C)OC(=O)CC3C12C
InChIInChI=1S/C17H28O2/c1-11-6-8-15(2,3)12-7-9-16(4)13(17(11,12)5)10-14(18)19-16/h11-13H,6-10H2,1-5H3
InChIKeyRJJKCABDXKCGEG-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.18
Rot. Bonds

About 3a,6,6,9,9a-pentamethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one

3a,6,6,9,9a-pentamethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one (PubChem CID 123771473) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 3a,6,6,9,9a-pentamethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one.

Molecular Properties

Compound Name3a,6,6,9,9a-pentamethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
PubChem CID123771473
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name3a,6,6,9,9a-pentamethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
SMILESCC1CCC(C)(C)C2CCC3(C)OC(=O)CC3C12C
InChIInChI=1S/C17H28O2/c1-11-6-8-15(2,3)12-7-9-16(4)13(17(11,12)5)10-14(18)19-16/h11-13H,6-10H2,1-5H3
InChIKeyRJJKCABDXKCGEG-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3a,6,6,9,9a-pentamethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
The IUPAC name of 3a,6,6,9,9a-pentamethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one (CID 123771473) is 3a,6,6,9,9a-pentamethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one.
What is the SMILES notation for 3a,6,6,9,9a-pentamethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
The canonical SMILES for 3a,6,6,9,9a-pentamethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one is CC1CCC(C)(C)C2CCC3(C)OC(=O)CC3C12C.
What is the InChIKey of 3a,6,6,9,9a-pentamethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
The InChIKey is RJJKCABDXKCGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-11-6-8-15(2,3)12-7-9-16(4)13(17(11,12)5)10-14(18)19-16/h11-13H,6-10H2,1-5H3.
What are the key properties of 3a,6,6,9,9a-pentamethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
3a,6,6,9,9a-pentamethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one has a molecular weight of 264.41 g/mol, XLogP of 4.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6,6,9,9a-pentamethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one is sourced from PubChem (CID 123771473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).