7-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methyl-3,4-dihydrochromen-2-one

C16H20O7 — CID 59967030

IUPAC7-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methyl-3,4-dihydrochromen-2-one
SMILESCC1CC(=O)Oc2cc(O[C@H]3C[C@@H](O)[C@@H](O)C(CO)O3)ccc21
InChIInChI=1S/C16H20O7/c1-8-4-14(19)22-12-5-9(2-3-10(8)12)21-15-6-11(18)16(20)13(7-17)23-15/h2-3,5,8,11,13,15-18,20H,4,6-7H2,1H3/t8?,11-,13?,15-,16-/m1/s1
InChIKeyBSRXMHINIZALHG-SSOUCJTASA-N
MW324.33 g/mol
LogP0.31
Rot. Bonds3

About 7-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methyl-3,4-dihydrochromen-2-one

7-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methyl-3,4-dihydrochromen-2-one (PubChem CID 59967030) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is 7-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methyl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name7-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methyl-3,4-dihydrochromen-2-one
PubChem CID59967030
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name7-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methyl-3,4-dihydrochromen-2-one
SMILESCC1CC(=O)Oc2cc(O[C@H]3C[C@@H](O)[C@@H](O)C(CO)O3)ccc21
InChIInChI=1S/C16H20O7/c1-8-4-14(19)22-12-5-9(2-3-10(8)12)21-15-6-11(18)16(20)13(7-17)23-15/h2-3,5,8,11,13,15-18,20H,4,6-7H2,1H3/t8?,11-,13?,15-,16-/m1/s1
InChIKeyBSRXMHINIZALHG-SSOUCJTASA-N
XLogP0.31
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one;methanol
CID 160690147
ethane;(2R,3R,4R,6S)-2-(hydroxymethyl)-6-(6-methylnaphthalen-2-yl)oxyoxane-3,4-diol
CID 142969500
ethane;2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4-diol
CID 164565492
4-methyl-7-[4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one
CID 145332173
7-(4-bromobutoxy)-4-methyl-3,4-dihydrochromen-2-one
CID 155667336
[4-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-methylcarbamate;ethane
CID 164565475
5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one
CID 56681180
(3S,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 58863017
(2R,3S,4R,6S)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 123765086
(2R,3S,4R)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 146216338
[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 44608559
2-(hydroxymethyl)-6-propoxyoxane-3,4-diol
CID 154980808

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methyl-3,4-dihydrochromen-2-one?
The IUPAC name of 7-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methyl-3,4-dihydrochromen-2-one (CID 59967030) is 7-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methyl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 7-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methyl-3,4-dihydrochromen-2-one?
The canonical SMILES for 7-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methyl-3,4-dihydrochromen-2-one is CC1CC(=O)Oc2cc(O[C@H]3C[C@@H](O)[C@@H](O)C(CO)O3)ccc21.
What is the InChIKey of 7-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methyl-3,4-dihydrochromen-2-one?
The InChIKey is BSRXMHINIZALHG-SSOUCJTASA-N. The full InChI is InChI=1S/C16H20O7/c1-8-4-14(19)22-12-5-9(2-3-10(8)12)21-15-6-11(18)16(20)13(7-17)23-15/h2-3,5,8,11,13,15-18,20H,4,6-7H2,1H3/t8?,11-,13?,15-,16-/m1/s1.
What are the key properties of 7-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methyl-3,4-dihydrochromen-2-one?
7-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methyl-3,4-dihydrochromen-2-one has a molecular weight of 324.33 g/mol, XLogP of 0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methyl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 59967030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).