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

C15H18O4 — CID 122233729

IUPAC(6R,8R,8aR)-6,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one
SMILESCC1=C2C(=O)c3c(C)coc3C[C@@]2(C)[C@H](O)C[C@H]1O
InChIInChI=1S/C15H18O4/c1-7-6-19-10-5-15(3)11(17)4-9(16)8(2)13(15)14(18)12(7)10/h6,9,11,16-17H,4-5H2,1-3H3/t9-,11-,15+/m1/s1
InChIKeyOWTHATSJKADCEB-OSQNNJELSA-N
MW262.30 g/mol
LogP1.78
Rot. Bonds

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

(6R,8R,8aR)-6,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one (PubChem CID 122233729) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (6R,8R,8aR)-6,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one.

Molecular Properties

Compound Name(6R,8R,8aR)-6,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one
PubChem CID122233729
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(6R,8R,8aR)-6,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one
SMILESCC1=C2C(=O)c3c(C)coc3C[C@@]2(C)[C@H](O)C[C@H]1O
InChIInChI=1S/C15H18O4/c1-7-6-19-10-5-15(3)11(17)4-9(16)8(2)13(15)14(18)12(7)10/h6,9,11,16-17H,4-5H2,1-3H3/t9-,11-,15+/m1/s1
InChIKeyOWTHATSJKADCEB-OSQNNJELSA-N
XLogP1.78
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R,8R,8aR)-6,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one?
The IUPAC name of (6R,8R,8aR)-6,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one (CID 122233729) is (6R,8R,8aR)-6,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one.
What is the SMILES notation for (6R,8R,8aR)-6,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one?
The canonical SMILES for (6R,8R,8aR)-6,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one is CC1=C2C(=O)c3c(C)coc3C[C@@]2(C)[C@H](O)C[C@H]1O.
What is the InChIKey of (6R,8R,8aR)-6,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one?
The InChIKey is OWTHATSJKADCEB-OSQNNJELSA-N. The full InChI is InChI=1S/C15H18O4/c1-7-6-19-10-5-15(3)11(17)4-9(16)8(2)13(15)14(18)12(7)10/h6,9,11,16-17H,4-5H2,1-3H3/t9-,11-,15+/m1/s1.
What are the key properties of (6R,8R,8aR)-6,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one?
(6R,8R,8aR)-6,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one has a molecular weight of 262.30 g/mol, XLogP of 1.78, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,8aR)-6,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one is sourced from PubChem (CID 122233729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).