(3S,3aS,9bR)-8-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one

C15H18O3 — CID 6543723

IUPAC(3S,3aS,9bR)-8-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCc1cc(O)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C15H18O3/c1-7-6-12(16)9(3)13-10(7)4-5-11-8(2)15(17)18-14(11)13/h6,8,11,14,16H,4-5H2,1-3H3/t8-,11-,14+/m0/s1
InChIKeyZLKGXNSQDUJSAU-YLGCSUCGSA-N
MW246.31 g/mol
LogP2.81
Rot. Bonds

About (3S,3aS,9bR)-8-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one

(3S,3aS,9bR)-8-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 6543723) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3S,3aS,9bR)-8-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,9bR)-8-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID6543723
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3S,3aS,9bR)-8-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCc1cc(O)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C15H18O3/c1-7-6-12(16)9(3)13-10(7)4-5-11-8(2)15(17)18-14(11)13/h6,8,11,14,16H,4-5H2,1-3H3/t8-,11-,14+/m0/s1
InChIKeyZLKGXNSQDUJSAU-YLGCSUCGSA-N
XLogP2.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-8-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,9bR)-8-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (CID 6543723) is (3S,3aS,9bR)-8-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,9bR)-8-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,9bR)-8-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is Cc1cc(O)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21.
What is the InChIKey of (3S,3aS,9bR)-8-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is ZLKGXNSQDUJSAU-YLGCSUCGSA-N. The full InChI is InChI=1S/C15H18O3/c1-7-6-12(16)9(3)13-10(7)4-5-11-8(2)15(17)18-14(11)13/h6,8,11,14,16H,4-5H2,1-3H3/t8-,11-,14+/m0/s1.
What are the key properties of (3S,3aS,9bR)-8-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
(3S,3aS,9bR)-8-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9bR)-8-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 6543723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).