(2S,3S)-3-hydroxy-5-methoxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione

C16H14O5 — CID 162938161

IUPAC(2S,3S)-3-hydroxy-5-methoxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
SMILESC=C(C)[C@@H]1OC2=C(C(=O)c3c(OC)cccc3C2=O)[C@@H]1O
InChIInChI=1S/C16H14O5/c1-7(2)15-14(19)11-13(18)10-8(12(17)16(11)21-15)5-4-6-9(10)20-3/h4-6,14-15,19H,1H2,2-3H3/t14-,15-/m0/s1
InChIKeyPWZYXEDCZFMAPK-GJZGRUSLSA-N
MW286.28 g/mol
LogP1.66
Rot. Bonds2

About (2S,3S)-3-hydroxy-5-methoxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione

(2S,3S)-3-hydroxy-5-methoxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione (PubChem CID 162938161) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-5-methoxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-5-methoxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
PubChem CID162938161
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name(2S,3S)-3-hydroxy-5-methoxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
SMILESC=C(C)[C@@H]1OC2=C(C(=O)c3c(OC)cccc3C2=O)[C@@H]1O
InChIInChI=1S/C16H14O5/c1-7(2)15-14(19)11-13(18)10-8(12(17)16(11)21-15)5-4-6-9(10)20-3/h4-6,14-15,19H,1H2,2-3H3/t14-,15-/m0/s1
InChIKeyPWZYXEDCZFMAPK-GJZGRUSLSA-N
XLogP1.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2S,3S)-3-hydroxy-5-methoxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
The IUPAC name of (2S,3S)-3-hydroxy-5-methoxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione (CID 162938161) is (2S,3S)-3-hydroxy-5-methoxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for (2S,3S)-3-hydroxy-5-methoxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for (2S,3S)-3-hydroxy-5-methoxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione is C=C(C)[C@@H]1OC2=C(C(=O)c3c(OC)cccc3C2=O)[C@@H]1O.
What is the InChIKey of (2S,3S)-3-hydroxy-5-methoxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
The InChIKey is PWZYXEDCZFMAPK-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H14O5/c1-7(2)15-14(19)11-13(18)10-8(12(17)16(11)21-15)5-4-6-9(10)20-3/h4-6,14-15,19H,1H2,2-3H3/t14-,15-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-5-methoxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
(2S,3S)-3-hydroxy-5-methoxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione has a molecular weight of 286.28 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-5-methoxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 162938161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).