(2S)-2,7-dihydroxy-5-[(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3H-chromen-4-one

C17H16O6 — CID 59974507

IUPAC(2S)-2,7-dihydroxy-5-[(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3H-chromen-4-one
SMILESC[C@@]1(O)CC(=O)c2c(CC3=CC(O)=CC(=O)C3)cc(O)cc2O1
InChIInChI=1S/C17H16O6/c1-17(22)8-14(21)16-10(5-13(20)7-15(16)23-17)2-9-3-11(18)6-12(19)4-9/h3,5-7,18,20,22H,2,4,8H2,1H3/t17-/m0/s1
InChIKeyRCDGERPJCUAYLJ-KRWDZBQOSA-N
MW316.31 g/mol
LogP1.95
Rot. Bonds2

About (2S)-2,7-dihydroxy-5-[(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3H-chromen-4-one

(2S)-2,7-dihydroxy-5-[(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3H-chromen-4-one (PubChem CID 59974507) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is (2S)-2,7-dihydroxy-5-[(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3H-chromen-4-one.

Molecular Properties

Compound Name(2S)-2,7-dihydroxy-5-[(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3H-chromen-4-one
PubChem CID59974507
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name(2S)-2,7-dihydroxy-5-[(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3H-chromen-4-one
SMILESC[C@@]1(O)CC(=O)c2c(CC3=CC(O)=CC(=O)C3)cc(O)cc2O1
InChIInChI=1S/C17H16O6/c1-17(22)8-14(21)16-10(5-13(20)7-15(16)23-17)2-9-3-11(18)6-12(19)4-9/h3,5-7,18,20,22H,2,4,8H2,1H3/t17-/m0/s1
InChIKeyRCDGERPJCUAYLJ-KRWDZBQOSA-N
XLogP1.95
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2,7-dihydroxy-5-[(4-hydroxy-6-oxopyran-2-yl)methyl]-2-methyl-3H-chromen-4-one
CID 54715200
3,6,7,9-tetrahydroxy-3-methyl-2H-benzo[f]chromen-1-one
CID 135563709
5-(fluoromethyl)-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one
CID 102520719
2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one
CID 25094513
5-benzyl-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one
CID 102423082
(2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one
CID 162868592
2-[[(2R)-5-heptyl-2,7-dihydroxy-4-oxo-3H-chromen-2-yl]methyl]-4,6-dihydroxybenzoic acid
CID 162961282
(2R)-5,7-dihydroxy-2-methyl-2-[(2S)-5-oxooxolan-2-yl]-3H-chromen-4-one
CID 122226368
[(2R,3S,4S,5R,6S)-6-[(2,5-dihydroxy-2-methyl-4-oxo-3H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
CID 10506563
5,7-dihydroxy-2-(4-hydroxyphenyl)-2-[(E)-pent-1-enyl]-3H-chromen-4-one
CID 171393850
2-(dichloromethyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3H-chromen-4-one
CID 129013800
(3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one
CID 162878849

Frequently Asked Questions

What is the IUPAC name of (2S)-2,7-dihydroxy-5-[(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3H-chromen-4-one?
The IUPAC name of (2S)-2,7-dihydroxy-5-[(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3H-chromen-4-one (CID 59974507) is (2S)-2,7-dihydroxy-5-[(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3H-chromen-4-one.
What is the SMILES notation for (2S)-2,7-dihydroxy-5-[(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3H-chromen-4-one?
The canonical SMILES for (2S)-2,7-dihydroxy-5-[(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3H-chromen-4-one is C[C@@]1(O)CC(=O)c2c(CC3=CC(O)=CC(=O)C3)cc(O)cc2O1.
What is the InChIKey of (2S)-2,7-dihydroxy-5-[(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3H-chromen-4-one?
The InChIKey is RCDGERPJCUAYLJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16O6/c1-17(22)8-14(21)16-10(5-13(20)7-15(16)23-17)2-9-3-11(18)6-12(19)4-9/h3,5-7,18,20,22H,2,4,8H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-2,7-dihydroxy-5-[(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3H-chromen-4-one?
(2S)-2,7-dihydroxy-5-[(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3H-chromen-4-one has a molecular weight of 316.31 g/mol, XLogP of 1.95, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,7-dihydroxy-5-[(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3H-chromen-4-one is sourced from PubChem (CID 59974507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).