(1R)-1-methyl-4-[2-(2,4,5-trihydroxyphenyl)ethenyl]-1H-furo[3,4-c]pyran-3,6-dione

C16H12O7 — CID 156582952

IUPAC(1R)-1-methyl-4-[2-(2,4,5-trihydroxyphenyl)ethenyl]-1H-furo[3,4-c]pyran-3,6-dione
SMILESC[C@H]1OC(=O)c2c1cc(=O)oc2C=Cc1cc(O)c(O)cc1O
InChIInChI=1S/C16H12O7/c1-7-9-5-14(20)23-13(15(9)16(21)22-7)3-2-8-4-11(18)12(19)6-10(8)17/h2-7,17-19H,1H3/t7-/m1/s1
InChIKeyKVTACKDCSKCUAO-SSDOTTSWSA-N
MW316.27 g/mol
LogP2.16
Rot. Bonds2

About (1R)-1-methyl-4-[2-(2,4,5-trihydroxyphenyl)ethenyl]-1H-furo[3,4-c]pyran-3,6-dione

(1R)-1-methyl-4-[2-(2,4,5-trihydroxyphenyl)ethenyl]-1H-furo[3,4-c]pyran-3,6-dione (PubChem CID 156582952) has the molecular formula C16H12O7 and a molecular weight of 316.27 g/mol. Its IUPAC name is (1R)-1-methyl-4-[2-(2,4,5-trihydroxyphenyl)ethenyl]-1H-furo[3,4-c]pyran-3,6-dione.

Molecular Properties

Compound Name(1R)-1-methyl-4-[2-(2,4,5-trihydroxyphenyl)ethenyl]-1H-furo[3,4-c]pyran-3,6-dione
PubChem CID156582952
Molecular FormulaC16H12O7
Molecular Weight316.27 g/mol
Exact Mass316.06
IUPAC Name(1R)-1-methyl-4-[2-(2,4,5-trihydroxyphenyl)ethenyl]-1H-furo[3,4-c]pyran-3,6-dione
SMILESC[C@H]1OC(=O)c2c1cc(=O)oc2C=Cc1cc(O)c(O)cc1O
InChIInChI=1S/C16H12O7/c1-7-9-5-14(20)23-13(15(9)16(21)22-7)3-2-8-4-11(18)12(19)6-10(8)17/h2-7,17-19H,1H3/t7-/m1/s1
InChIKeyKVTACKDCSKCUAO-SSDOTTSWSA-N
XLogP2.16
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-methyl-4-[2-(2,4,5-trihydroxyphenyl)ethenyl]-1H-furo[3,4-c]pyran-3,6-dione?
The IUPAC name of (1R)-1-methyl-4-[2-(2,4,5-trihydroxyphenyl)ethenyl]-1H-furo[3,4-c]pyran-3,6-dione (CID 156582952) is (1R)-1-methyl-4-[2-(2,4,5-trihydroxyphenyl)ethenyl]-1H-furo[3,4-c]pyran-3,6-dione.
What is the SMILES notation for (1R)-1-methyl-4-[2-(2,4,5-trihydroxyphenyl)ethenyl]-1H-furo[3,4-c]pyran-3,6-dione?
The canonical SMILES for (1R)-1-methyl-4-[2-(2,4,5-trihydroxyphenyl)ethenyl]-1H-furo[3,4-c]pyran-3,6-dione is C[C@H]1OC(=O)c2c1cc(=O)oc2C=Cc1cc(O)c(O)cc1O.
What is the InChIKey of (1R)-1-methyl-4-[2-(2,4,5-trihydroxyphenyl)ethenyl]-1H-furo[3,4-c]pyran-3,6-dione?
The InChIKey is KVTACKDCSKCUAO-SSDOTTSWSA-N. The full InChI is InChI=1S/C16H12O7/c1-7-9-5-14(20)23-13(15(9)16(21)22-7)3-2-8-4-11(18)12(19)6-10(8)17/h2-7,17-19H,1H3/t7-/m1/s1.
What are the key properties of (1R)-1-methyl-4-[2-(2,4,5-trihydroxyphenyl)ethenyl]-1H-furo[3,4-c]pyran-3,6-dione?
(1R)-1-methyl-4-[2-(2,4,5-trihydroxyphenyl)ethenyl]-1H-furo[3,4-c]pyran-3,6-dione has a molecular weight of 316.27 g/mol, XLogP of 2.16, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-methyl-4-[2-(2,4,5-trihydroxyphenyl)ethenyl]-1H-furo[3,4-c]pyran-3,6-dione is sourced from PubChem (CID 156582952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).