(1R,3aR,8bS)-6,8-dimethoxy-1-propan-2-yl-1,2,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-3-one

C16H20O4 — CID 11311922

IUPAC(1R,3aR,8bS)-6,8-dimethoxy-1-propan-2-yl-1,2,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-3-one
SMILESCOc1cc(OC)c2c(c1)O[C@H]1C(=O)C[C@H](C(C)C)[C@@H]21
InChIInChI=1S/C16H20O4/c1-8(2)10-7-11(17)16-14(10)15-12(19-4)5-9(18-3)6-13(15)20-16/h5-6,8,10,14,16H,7H2,1-4H3/t10-,14+,16+/m1/s1
InChIKeyGIHJROCCMISJFW-OOVXXXAESA-N
MW276.33 g/mol
LogP2.79
Rot. Bonds3

About (1R,3aR,8bS)-6,8-dimethoxy-1-propan-2-yl-1,2,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-3-one

(1R,3aR,8bS)-6,8-dimethoxy-1-propan-2-yl-1,2,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-3-one (PubChem CID 11311922) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (1R,3aR,8bS)-6,8-dimethoxy-1-propan-2-yl-1,2,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-3-one.

Molecular Properties

Compound Name(1R,3aR,8bS)-6,8-dimethoxy-1-propan-2-yl-1,2,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-3-one
PubChem CID11311922
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(1R,3aR,8bS)-6,8-dimethoxy-1-propan-2-yl-1,2,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-3-one
SMILESCOc1cc(OC)c2c(c1)O[C@H]1C(=O)C[C@H](C(C)C)[C@@H]21
InChIInChI=1S/C16H20O4/c1-8(2)10-7-11(17)16-14(10)15-12(19-4)5-9(18-3)6-13(15)20-16/h5-6,8,10,14,16H,7H2,1-4H3/t10-,14+,16+/m1/s1
InChIKeyGIHJROCCMISJFW-OOVXXXAESA-N
XLogP2.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,8bS)-6,8-dimethoxy-1-propan-2-yl-1,2,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-3-one?
The IUPAC name of (1R,3aR,8bS)-6,8-dimethoxy-1-propan-2-yl-1,2,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-3-one (CID 11311922) is (1R,3aR,8bS)-6,8-dimethoxy-1-propan-2-yl-1,2,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-3-one.
What is the SMILES notation for (1R,3aR,8bS)-6,8-dimethoxy-1-propan-2-yl-1,2,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-3-one?
The canonical SMILES for (1R,3aR,8bS)-6,8-dimethoxy-1-propan-2-yl-1,2,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-3-one is COc1cc(OC)c2c(c1)O[C@H]1C(=O)C[C@H](C(C)C)[C@@H]21.
What is the InChIKey of (1R,3aR,8bS)-6,8-dimethoxy-1-propan-2-yl-1,2,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-3-one?
The InChIKey is GIHJROCCMISJFW-OOVXXXAESA-N. The full InChI is InChI=1S/C16H20O4/c1-8(2)10-7-11(17)16-14(10)15-12(19-4)5-9(18-3)6-13(15)20-16/h5-6,8,10,14,16H,7H2,1-4H3/t10-,14+,16+/m1/s1.
What are the key properties of (1R,3aR,8bS)-6,8-dimethoxy-1-propan-2-yl-1,2,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-3-one?
(1R,3aR,8bS)-6,8-dimethoxy-1-propan-2-yl-1,2,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-3-one has a molecular weight of 276.33 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,8bS)-6,8-dimethoxy-1-propan-2-yl-1,2,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-3-one is sourced from PubChem (CID 11311922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).