(4aS,8aR,9aS)-3,5,8a-trimethyl-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2-one

C15H18O2 — CID 11776031

IUPAC(4aS,8aR,9aS)-3,5,8a-trimethyl-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=CC=C[C@@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12
InChIInChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h4-6,12-13H,7-8H2,1-3H3/t12-,13-,15-/m0/s1
InChIKeyMUUFCNJBWLIDFJ-YDHLFZDLSA-N
MW230.31 g/mol
LogP3.16
Rot. Bonds

About (4aS,8aR,9aS)-3,5,8a-trimethyl-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2-one

(4aS,8aR,9aS)-3,5,8a-trimethyl-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2-one (PubChem CID 11776031) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (4aS,8aR,9aS)-3,5,8a-trimethyl-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(4aS,8aR,9aS)-3,5,8a-trimethyl-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2-one
PubChem CID11776031
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(4aS,8aR,9aS)-3,5,8a-trimethyl-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=CC=C[C@@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12
InChIInChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h4-6,12-13H,7-8H2,1-3H3/t12-,13-,15-/m0/s1
InChIKeyMUUFCNJBWLIDFJ-YDHLFZDLSA-N
XLogP3.16
TPSA26.30 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 ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR,9aS)-3,5,8a-trimethyl-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (4aS,8aR,9aS)-3,5,8a-trimethyl-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2-one (CID 11776031) is (4aS,8aR,9aS)-3,5,8a-trimethyl-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (4aS,8aR,9aS)-3,5,8a-trimethyl-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (4aS,8aR,9aS)-3,5,8a-trimethyl-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2-one is CC1=CC=C[C@@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12.
What is the InChIKey of (4aS,8aR,9aS)-3,5,8a-trimethyl-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is MUUFCNJBWLIDFJ-YDHLFZDLSA-N. The full InChI is InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h4-6,12-13H,7-8H2,1-3H3/t12-,13-,15-/m0/s1.
What are the key properties of (4aS,8aR,9aS)-3,5,8a-trimethyl-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2-one?
(4aS,8aR,9aS)-3,5,8a-trimethyl-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 230.31 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR,9aS)-3,5,8a-trimethyl-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 11776031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).