(4aR,5S,9aS)-9a-methoxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione

C16H18O4 — CID 139589802

IUPAC(4aR,5S,9aS)-9a-methoxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione
SMILESCO[C@]12C=C3C(=O)C=C[C@H](C)[C@@]3(C)CC1=C(C)C(=O)O2
InChIInChI=1S/C16H18O4/c1-9-5-6-13(17)12-8-16(19-4)11(7-15(9,12)3)10(2)14(18)20-16/h5-6,8-9H,7H2,1-4H3/t9-,15+,16-/m0/s1
InChIKeyNDZDSGGUQYVLAF-OBPXBXINSA-N
MW274.32 g/mol
LogP2.31
Rot. Bonds1

About (4aR,5S,9aS)-9a-methoxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione

(4aR,5S,9aS)-9a-methoxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione (PubChem CID 139589802) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (4aR,5S,9aS)-9a-methoxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(4aR,5S,9aS)-9a-methoxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione
PubChem CID139589802
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name(4aR,5S,9aS)-9a-methoxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione
SMILESCO[C@]12C=C3C(=O)C=C[C@H](C)[C@@]3(C)CC1=C(C)C(=O)O2
InChIInChI=1S/C16H18O4/c1-9-5-6-13(17)12-8-16(19-4)11(7-15(9,12)3)10(2)14(18)20-16/h5-6,8-9H,7H2,1-4H3/t9-,15+,16-/m0/s1
InChIKeyNDZDSGGUQYVLAF-OBPXBXINSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,9aS)-9a-methoxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione?
The IUPAC name of (4aR,5S,9aS)-9a-methoxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione (CID 139589802) is (4aR,5S,9aS)-9a-methoxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione.
What is the SMILES notation for (4aR,5S,9aS)-9a-methoxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione?
The canonical SMILES for (4aR,5S,9aS)-9a-methoxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione is CO[C@]12C=C3C(=O)C=C[C@H](C)[C@@]3(C)CC1=C(C)C(=O)O2.
What is the InChIKey of (4aR,5S,9aS)-9a-methoxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione?
The InChIKey is NDZDSGGUQYVLAF-OBPXBXINSA-N. The full InChI is InChI=1S/C16H18O4/c1-9-5-6-13(17)12-8-16(19-4)11(7-15(9,12)3)10(2)14(18)20-16/h5-6,8-9H,7H2,1-4H3/t9-,15+,16-/m0/s1.
What are the key properties of (4aR,5S,9aS)-9a-methoxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione?
(4aR,5S,9aS)-9a-methoxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione has a molecular weight of 274.32 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,9aS)-9a-methoxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,8-dione is sourced from PubChem (CID 139589802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).