(8aR)-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one

C15H18O2 — CID 91711266

IUPAC(8aR)-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one
SMILESCC1=C2C(=O)c3c(C)coc3C[C@@]2(C)CCC1
InChIInChI=1S/C15H18O2/c1-9-5-4-6-15(3)7-11-12(10(2)8-17-11)14(16)13(9)15/h8H,4-7H2,1-3H3/t15-/m1/s1
InChIKeyNKPGPFRAHOCSPY-OAHLLOKOSA-N
MW230.31 g/mol
LogP3.83
Rot. Bonds

About (8aR)-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one

(8aR)-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one (PubChem CID 91711266) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (8aR)-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one.

Molecular Properties

Compound Name(8aR)-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one
PubChem CID91711266
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(8aR)-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one
SMILESCC1=C2C(=O)c3c(C)coc3C[C@@]2(C)CCC1
InChIInChI=1S/C15H18O2/c1-9-5-4-6-15(3)7-11-12(10(2)8-17-11)14(16)13(9)15/h8H,4-7H2,1-3H3/t15-/m1/s1
InChIKeyNKPGPFRAHOCSPY-OAHLLOKOSA-N
XLogP3.83
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8aR)-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one?
The IUPAC name of (8aR)-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one (CID 91711266) is (8aR)-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one.
What is the SMILES notation for (8aR)-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one?
The canonical SMILES for (8aR)-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one is CC1=C2C(=O)c3c(C)coc3C[C@@]2(C)CCC1.
What is the InChIKey of (8aR)-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one?
The InChIKey is NKPGPFRAHOCSPY-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H18O2/c1-9-5-4-6-15(3)7-11-12(10(2)8-17-11)14(16)13(9)15/h8H,4-7H2,1-3H3/t15-/m1/s1.
What are the key properties of (8aR)-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one?
(8aR)-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one has a molecular weight of 230.31 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one is sourced from PubChem (CID 91711266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).