(1R,3R)-1-methoxy-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

C17H16O4 — CID 22870050

IUPAC(1R,3R)-1-methoxy-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESC=C(C)[C@H]1CC2=C(C(=O)c3ccccc3C2=O)[C@H](OC)O1
InChIInChI=1S/C17H16O4/c1-9(2)13-8-12-14(17(20-3)21-13)16(19)11-7-5-4-6-10(11)15(12)18/h4-7,13,17H,1,8H2,2-3H3/t13-,17-/m1/s1
InChIKeyIIVBCRCOEZXYNJ-CXAGYDPISA-N
MW284.31 g/mol
LogP2.70
Rot. Bonds2

About (1R,3R)-1-methoxy-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

(1R,3R)-1-methoxy-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (PubChem CID 22870050) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is (1R,3R)-1-methoxy-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.

Molecular Properties

Compound Name(1R,3R)-1-methoxy-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
PubChem CID22870050
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name(1R,3R)-1-methoxy-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESC=C(C)[C@H]1CC2=C(C(=O)c3ccccc3C2=O)[C@H](OC)O1
InChIInChI=1S/C17H16O4/c1-9(2)13-8-12-14(17(20-3)21-13)16(19)11-7-5-4-6-10(11)15(12)18/h4-7,13,17H,1,8H2,2-3H3/t13-,17-/m1/s1
InChIKeyIIVBCRCOEZXYNJ-CXAGYDPISA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-methoxy-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The IUPAC name of (1R,3R)-1-methoxy-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (CID 22870050) is (1R,3R)-1-methoxy-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.
What is the SMILES notation for (1R,3R)-1-methoxy-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The canonical SMILES for (1R,3R)-1-methoxy-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is C=C(C)[C@H]1CC2=C(C(=O)c3ccccc3C2=O)[C@H](OC)O1.
What is the InChIKey of (1R,3R)-1-methoxy-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The InChIKey is IIVBCRCOEZXYNJ-CXAGYDPISA-N. The full InChI is InChI=1S/C17H16O4/c1-9(2)13-8-12-14(17(20-3)21-13)16(19)11-7-5-4-6-10(11)15(12)18/h4-7,13,17H,1,8H2,2-3H3/t13-,17-/m1/s1.
What are the key properties of (1R,3R)-1-methoxy-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
(1R,3R)-1-methoxy-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione has a molecular weight of 284.31 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-methoxy-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is sourced from PubChem (CID 22870050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).