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

C16H20O3 — CID 6543716

IUPAC(3S,3aS,9bR)-8-methoxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCOc1cc(C)c2c(c1C)[C@@H]1OC(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C16H20O3/c1-8-7-13(18-4)10(3)14-11(8)5-6-12-9(2)16(17)19-15(12)14/h7,9,12,15H,5-6H2,1-4H3/t9-,12-,15+/m0/s1
InChIKeyGNCNKCJJKNUKGL-ONENECBXSA-N
MW260.33 g/mol
LogP3.11
Rot. Bonds1

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

(3S,3aS,9bR)-8-methoxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 6543716) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (3S,3aS,9bR)-8-methoxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,9bR)-8-methoxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID6543716
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(3S,3aS,9bR)-8-methoxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCOc1cc(C)c2c(c1C)[C@@H]1OC(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C16H20O3/c1-8-7-13(18-4)10(3)14-11(8)5-6-12-9(2)16(17)19-15(12)14/h7,9,12,15H,5-6H2,1-4H3/t9-,12-,15+/m0/s1
InChIKeyGNCNKCJJKNUKGL-ONENECBXSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-8-methoxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,9bR)-8-methoxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (CID 6543716) is (3S,3aS,9bR)-8-methoxy-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-methoxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,9bR)-8-methoxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is COc1cc(C)c2c(c1C)[C@@H]1OC(=O)[C@@H](C)[C@@H]1CC2.
What is the InChIKey of (3S,3aS,9bR)-8-methoxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is GNCNKCJJKNUKGL-ONENECBXSA-N. The full InChI is InChI=1S/C16H20O3/c1-8-7-13(18-4)10(3)14-11(8)5-6-12-9(2)16(17)19-15(12)14/h7,9,12,15H,5-6H2,1-4H3/t9-,12-,15+/m0/s1.
What are the key properties of (3S,3aS,9bR)-8-methoxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
(3S,3aS,9bR)-8-methoxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 260.33 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9bR)-8-methoxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 6543716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).