(5S,5aR,9aR)-1,5,8-trimethyl-5a,6,7,9a-tetrahydro-5H-benzo[e][1]benzofuran-2-one

C15H18O2 — CID 162789903

IUPAC(5S,5aR,9aR)-1,5,8-trimethyl-5a,6,7,9a-tetrahydro-5H-benzo[e][1]benzofuran-2-one
SMILESCC1=C[C@@H]2C3=C(C)C(=O)OC3=C[C@@H](C)[C@H]2CC1
InChIInChI=1S/C15H18O2/c1-8-4-5-11-9(2)7-13-14(12(11)6-8)10(3)15(16)17-13/h6-7,9,11-12H,4-5H2,1-3H3/t9-,11-,12+/m1/s1
InChIKeyURQSHIUUUUGZPU-JLLWLGSASA-N
MW230.31 g/mol
LogP3.37
Rot. Bonds

About (5S,5aR,9aR)-1,5,8-trimethyl-5a,6,7,9a-tetrahydro-5H-benzo[e][1]benzofuran-2-one

(5S,5aR,9aR)-1,5,8-trimethyl-5a,6,7,9a-tetrahydro-5H-benzo[e][1]benzofuran-2-one (PubChem CID 162789903) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (5S,5aR,9aR)-1,5,8-trimethyl-5a,6,7,9a-tetrahydro-5H-benzo[e][1]benzofuran-2-one.

Molecular Properties

Compound Name(5S,5aR,9aR)-1,5,8-trimethyl-5a,6,7,9a-tetrahydro-5H-benzo[e][1]benzofuran-2-one
PubChem CID162789903
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(5S,5aR,9aR)-1,5,8-trimethyl-5a,6,7,9a-tetrahydro-5H-benzo[e][1]benzofuran-2-one
SMILESCC1=C[C@@H]2C3=C(C)C(=O)OC3=C[C@@H](C)[C@H]2CC1
InChIInChI=1S/C15H18O2/c1-8-4-5-11-9(2)7-13-14(12(11)6-8)10(3)15(16)17-13/h6-7,9,11-12H,4-5H2,1-3H3/t9-,11-,12+/m1/s1
InChIKeyURQSHIUUUUGZPU-JLLWLGSASA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,5aR,9aR)-1,5,8-trimethyl-5a,6,7,9a-tetrahydro-5H-benzo[e][1]benzofuran-2-one?
The IUPAC name of (5S,5aR,9aR)-1,5,8-trimethyl-5a,6,7,9a-tetrahydro-5H-benzo[e][1]benzofuran-2-one (CID 162789903) is (5S,5aR,9aR)-1,5,8-trimethyl-5a,6,7,9a-tetrahydro-5H-benzo[e][1]benzofuran-2-one.
What is the SMILES notation for (5S,5aR,9aR)-1,5,8-trimethyl-5a,6,7,9a-tetrahydro-5H-benzo[e][1]benzofuran-2-one?
The canonical SMILES for (5S,5aR,9aR)-1,5,8-trimethyl-5a,6,7,9a-tetrahydro-5H-benzo[e][1]benzofuran-2-one is CC1=C[C@@H]2C3=C(C)C(=O)OC3=C[C@@H](C)[C@H]2CC1.
What is the InChIKey of (5S,5aR,9aR)-1,5,8-trimethyl-5a,6,7,9a-tetrahydro-5H-benzo[e][1]benzofuran-2-one?
The InChIKey is URQSHIUUUUGZPU-JLLWLGSASA-N. The full InChI is InChI=1S/C15H18O2/c1-8-4-5-11-9(2)7-13-14(12(11)6-8)10(3)15(16)17-13/h6-7,9,11-12H,4-5H2,1-3H3/t9-,11-,12+/m1/s1.
What are the key properties of (5S,5aR,9aR)-1,5,8-trimethyl-5a,6,7,9a-tetrahydro-5H-benzo[e][1]benzofuran-2-one?
(5S,5aR,9aR)-1,5,8-trimethyl-5a,6,7,9a-tetrahydro-5H-benzo[e][1]benzofuran-2-one has a molecular weight of 230.31 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aR,9aR)-1,5,8-trimethyl-5a,6,7,9a-tetrahydro-5H-benzo[e][1]benzofuran-2-one is sourced from PubChem (CID 162789903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).