6-hydroxy-1-methoxy-8-methyl-2-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]-10H-benzo[b][1,5]benzodioxocin-12-one

C21H20O6 — CID 139588489

IUPAC6-hydroxy-1-methoxy-8-methyl-2-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]-10H-benzo[b][1,5]benzodioxocin-12-one
SMILESC=C(C)[C@H]1O[C@@H]1c1ccc2c(c1OC)C(=O)OCc1cc(C)cc(O)c1O2
InChIInChI=1S/C21H20O6/c1-10(2)17-20(27-17)13-5-6-15-16(19(13)24-4)21(23)25-9-12-7-11(3)8-14(22)18(12)26-15/h5-8,17,20,22H,1,9H2,2-4H3/t17-,20-/m1/s1
InChIKeyBLJNAQWNZHOUNA-YLJYHZDGSA-N
MW368.39 g/mol
LogP4.19
Rot. Bonds3

About 6-hydroxy-1-methoxy-8-methyl-2-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]-10H-benzo[b][1,5]benzodioxocin-12-one

6-hydroxy-1-methoxy-8-methyl-2-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]-10H-benzo[b][1,5]benzodioxocin-12-one (PubChem CID 139588489) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 6-hydroxy-1-methoxy-8-methyl-2-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]-10H-benzo[b][1,5]benzodioxocin-12-one.

Molecular Properties

Compound Name6-hydroxy-1-methoxy-8-methyl-2-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]-10H-benzo[b][1,5]benzodioxocin-12-one
PubChem CID139588489
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name6-hydroxy-1-methoxy-8-methyl-2-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]-10H-benzo[b][1,5]benzodioxocin-12-one
SMILESC=C(C)[C@H]1O[C@@H]1c1ccc2c(c1OC)C(=O)OCc1cc(C)cc(O)c1O2
InChIInChI=1S/C21H20O6/c1-10(2)17-20(27-17)13-5-6-15-16(19(13)24-4)21(23)25-9-12-7-11(3)8-14(22)18(12)26-15/h5-8,17,20,22H,1,9H2,2-4H3/t17-,20-/m1/s1
InChIKeyBLJNAQWNZHOUNA-YLJYHZDGSA-N
XLogP4.19
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-methoxy-8-methyl-2-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]-10H-benzo[b][1,5]benzodioxocin-12-one?
The IUPAC name of 6-hydroxy-1-methoxy-8-methyl-2-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]-10H-benzo[b][1,5]benzodioxocin-12-one (CID 139588489) is 6-hydroxy-1-methoxy-8-methyl-2-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]-10H-benzo[b][1,5]benzodioxocin-12-one.
What is the SMILES notation for 6-hydroxy-1-methoxy-8-methyl-2-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]-10H-benzo[b][1,5]benzodioxocin-12-one?
The canonical SMILES for 6-hydroxy-1-methoxy-8-methyl-2-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]-10H-benzo[b][1,5]benzodioxocin-12-one is C=C(C)[C@H]1O[C@@H]1c1ccc2c(c1OC)C(=O)OCc1cc(C)cc(O)c1O2.
What is the InChIKey of 6-hydroxy-1-methoxy-8-methyl-2-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]-10H-benzo[b][1,5]benzodioxocin-12-one?
The InChIKey is BLJNAQWNZHOUNA-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H20O6/c1-10(2)17-20(27-17)13-5-6-15-16(19(13)24-4)21(23)25-9-12-7-11(3)8-14(22)18(12)26-15/h5-8,17,20,22H,1,9H2,2-4H3/t17-,20-/m1/s1.
What are the key properties of 6-hydroxy-1-methoxy-8-methyl-2-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]-10H-benzo[b][1,5]benzodioxocin-12-one?
6-hydroxy-1-methoxy-8-methyl-2-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]-10H-benzo[b][1,5]benzodioxocin-12-one has a molecular weight of 368.39 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-methoxy-8-methyl-2-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]-10H-benzo[b][1,5]benzodioxocin-12-one is sourced from PubChem (CID 139588489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).