(E)-3-[(3R)-6,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]prop-2-enoic acid

C12H10O6 — CID 170990380

IUPAC(E)-3-[(3R)-6,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/[C@H]1Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C12H10O6/c13-7-3-6-4-8(1-2-10(15)16)18-12(17)11(6)9(14)5-7/h1-3,5,8,13-14H,4H2,(H,15,16)/b2-1+/t8-/m0/s1
InChIKeyCONQPAAYLBYSGF-CMLYIYFCSA-N
MW250.21 g/mol
LogP0.82
Rot. Bonds2

About (E)-3-[(3R)-6,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]prop-2-enoic acid

(E)-3-[(3R)-6,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]prop-2-enoic acid (PubChem CID 170990380) has the molecular formula C12H10O6 and a molecular weight of 250.21 g/mol. Its IUPAC name is (E)-3-[(3R)-6,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(3R)-6,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]prop-2-enoic acid
PubChem CID170990380
Molecular FormulaC12H10O6
Molecular Weight250.21 g/mol
Exact Mass250.05
IUPAC Name(E)-3-[(3R)-6,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/[C@H]1Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C12H10O6/c13-7-3-6-4-8(1-2-10(15)16)18-12(17)11(6)9(14)5-7/h1-3,5,8,13-14H,4H2,(H,15,16)/b2-1+/t8-/m0/s1
InChIKeyCONQPAAYLBYSGF-CMLYIYFCSA-N
XLogP0.82
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one
CID 162814302
(3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one
CID 10400162
(3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one
CID 122380353
(4R,8R,18S,23S,27S)-12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone
CID 139266818
(3S)-6,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-3,4-dihydroisochromen-1-one
CID 146682559
(4R,6E)-10-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-12-carbaldehyde
CID 131970651
14,16-dihydroxy-4,8-dimethyl-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,6,10-trione
CID 163149872
(3R)-6,8-dihydroxy-3-(7-oxoundecyl)-3,4-dihydroisochromen-1-one
CID 122368158
6,8-dihydroxy-3-[(5-hydroxy-6-methyloxan-2-yl)methyl]-3,4-dihydroisochromen-1-one
CID 14598767
(4R,8R,18R,22R,26R)-12,14,30,32-tetrahydroxy-22-(hydroxymethyl)-4,8,18,26-tetramethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.010,15]dotriaconta-1(28),10(15),11,13,29,31-hexaene-2,6,16,20,24-pentone
CID 102193613
16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-7-carbaldehyde
CID 56842251
(2R)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydro-1-benzofuran-5,7-diol
CID 11969970

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3R)-6,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(3R)-6,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]prop-2-enoic acid (CID 170990380) is (E)-3-[(3R)-6,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(3R)-6,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(3R)-6,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]prop-2-enoic acid is O=C(O)/C=C/[C@H]1Cc2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of (E)-3-[(3R)-6,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]prop-2-enoic acid?
The InChIKey is CONQPAAYLBYSGF-CMLYIYFCSA-N. The full InChI is InChI=1S/C12H10O6/c13-7-3-6-4-8(1-2-10(15)16)18-12(17)11(6)9(14)5-7/h1-3,5,8,13-14H,4H2,(H,15,16)/b2-1+/t8-/m0/s1.
What are the key properties of (E)-3-[(3R)-6,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]prop-2-enoic acid?
(E)-3-[(3R)-6,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]prop-2-enoic acid has a molecular weight of 250.21 g/mol, XLogP of 0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3R)-6,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 170990380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).