(6R,9S,9aR)-6-hydroxy-3-(hydroxymethyl)-9,9a-dimethyl-6,7,8,9-tetrahydrobenzo[g][1]benzofuran-4-one

C15H18O4 — CID 170990231

IUPAC(6R,9S,9aR)-6-hydroxy-3-(hydroxymethyl)-9,9a-dimethyl-6,7,8,9-tetrahydrobenzo[g][1]benzofuran-4-one
SMILESC[C@H]1CC[C@@H](O)C2=CC(=O)c3c(CO)coc3[C@@]21C
InChIInChI=1S/C15H18O4/c1-8-3-4-11(17)10-5-12(18)13-9(6-16)7-19-14(13)15(8,10)2/h5,7-8,11,16-17H,3-4,6H2,1-2H3/t8-,11+,15+/m0/s1
InChIKeyXGPWNTTUSBBONN-IYYOCNSZSA-N
MW262.31 g/mol
LogP1.94
Rot. Bonds1

About (6R,9S,9aR)-6-hydroxy-3-(hydroxymethyl)-9,9a-dimethyl-6,7,8,9-tetrahydrobenzo[g][1]benzofuran-4-one

(6R,9S,9aR)-6-hydroxy-3-(hydroxymethyl)-9,9a-dimethyl-6,7,8,9-tetrahydrobenzo[g][1]benzofuran-4-one (PubChem CID 170990231) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (6R,9S,9aR)-6-hydroxy-3-(hydroxymethyl)-9,9a-dimethyl-6,7,8,9-tetrahydrobenzo[g][1]benzofuran-4-one.

Molecular Properties

Compound Name(6R,9S,9aR)-6-hydroxy-3-(hydroxymethyl)-9,9a-dimethyl-6,7,8,9-tetrahydrobenzo[g][1]benzofuran-4-one
PubChem CID170990231
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(6R,9S,9aR)-6-hydroxy-3-(hydroxymethyl)-9,9a-dimethyl-6,7,8,9-tetrahydrobenzo[g][1]benzofuran-4-one
SMILESC[C@H]1CC[C@@H](O)C2=CC(=O)c3c(CO)coc3[C@@]21C
InChIInChI=1S/C15H18O4/c1-8-3-4-11(17)10-5-12(18)13-9(6-16)7-19-14(13)15(8,10)2/h5,7-8,11,16-17H,3-4,6H2,1-2H3/t8-,11+,15+/m0/s1
InChIKeyXGPWNTTUSBBONN-IYYOCNSZSA-N
XLogP1.94
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R,9S,9aR)-6-hydroxy-3-(hydroxymethyl)-9,9a-dimethyl-6,7,8,9-tetrahydrobenzo[g][1]benzofuran-4-one?
The IUPAC name of (6R,9S,9aR)-6-hydroxy-3-(hydroxymethyl)-9,9a-dimethyl-6,7,8,9-tetrahydrobenzo[g][1]benzofuran-4-one (CID 170990231) is (6R,9S,9aR)-6-hydroxy-3-(hydroxymethyl)-9,9a-dimethyl-6,7,8,9-tetrahydrobenzo[g][1]benzofuran-4-one.
What is the SMILES notation for (6R,9S,9aR)-6-hydroxy-3-(hydroxymethyl)-9,9a-dimethyl-6,7,8,9-tetrahydrobenzo[g][1]benzofuran-4-one?
The canonical SMILES for (6R,9S,9aR)-6-hydroxy-3-(hydroxymethyl)-9,9a-dimethyl-6,7,8,9-tetrahydrobenzo[g][1]benzofuran-4-one is C[C@H]1CC[C@@H](O)C2=CC(=O)c3c(CO)coc3[C@@]21C.
What is the InChIKey of (6R,9S,9aR)-6-hydroxy-3-(hydroxymethyl)-9,9a-dimethyl-6,7,8,9-tetrahydrobenzo[g][1]benzofuran-4-one?
The InChIKey is XGPWNTTUSBBONN-IYYOCNSZSA-N. The full InChI is InChI=1S/C15H18O4/c1-8-3-4-11(17)10-5-12(18)13-9(6-16)7-19-14(13)15(8,10)2/h5,7-8,11,16-17H,3-4,6H2,1-2H3/t8-,11+,15+/m0/s1.
What are the key properties of (6R,9S,9aR)-6-hydroxy-3-(hydroxymethyl)-9,9a-dimethyl-6,7,8,9-tetrahydrobenzo[g][1]benzofuran-4-one?
(6R,9S,9aR)-6-hydroxy-3-(hydroxymethyl)-9,9a-dimethyl-6,7,8,9-tetrahydrobenzo[g][1]benzofuran-4-one has a molecular weight of 262.31 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S,9aR)-6-hydroxy-3-(hydroxymethyl)-9,9a-dimethyl-6,7,8,9-tetrahydrobenzo[g][1]benzofuran-4-one is sourced from PubChem (CID 170990231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).