7-[(2S,3R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4,8-dihydroxy-3-methylnaphthalene-1,2-dione

C18H20O9 — CID 122591986

IUPAC7-[(2S,3R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4,8-dihydroxy-3-methylnaphthalene-1,2-dione
SMILESCC1=C(O)c2ccc(O[C@@H]3OC(CO)[C@@H](C)C(O)[C@H]3O)c(O)c2C(=O)C1=O
InChIInChI=1S/C18H20O9/c1-6-10(5-19)27-18(17(25)13(6)21)26-9-4-3-8-11(15(9)23)16(24)14(22)7(2)12(8)20/h3-4,6,10,13,17-21,23,25H,5H2,1-2H3/t6-,10?,13?,17-,18-/m1/s1
InChIKeyHWUNUKQAMNVREN-PYOYZAEVSA-N
MW380.35 g/mol
LogP-0.10
Rot. Bonds3

About 7-[(2S,3R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4,8-dihydroxy-3-methylnaphthalene-1,2-dione

7-[(2S,3R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4,8-dihydroxy-3-methylnaphthalene-1,2-dione (PubChem CID 122591986) has the molecular formula C18H20O9 and a molecular weight of 380.35 g/mol. Its IUPAC name is 7-[(2S,3R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4,8-dihydroxy-3-methylnaphthalene-1,2-dione.

Molecular Properties

Compound Name7-[(2S,3R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4,8-dihydroxy-3-methylnaphthalene-1,2-dione
PubChem CID122591986
Molecular FormulaC18H20O9
Molecular Weight380.35 g/mol
Exact Mass380.11
IUPAC Name7-[(2S,3R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4,8-dihydroxy-3-methylnaphthalene-1,2-dione
SMILESCC1=C(O)c2ccc(O[C@@H]3OC(CO)[C@@H](C)C(O)[C@H]3O)c(O)c2C(=O)C1=O
InChIInChI=1S/C18H20O9/c1-6-10(5-19)27-18(17(25)13(6)21)26-9-4-3-8-11(15(9)23)16(24)14(22)7(2)12(8)20/h3-4,6,10,13,17-21,23,25H,5H2,1-2H3/t6-,10?,13?,17-,18-/m1/s1
InChIKeyHWUNUKQAMNVREN-PYOYZAEVSA-N
XLogP-0.10
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 5-0.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-7-(hydroxymethyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 162836595
1,6-dihydroxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 154831601
1,4-dihydroxy-2-methoxy-3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 73157249
1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 25133288
7-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 163188292
1-hydroxy-2-methoxy-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 102147894
8-hydroxy-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162900632
(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-2-methoxy-5-methyloxane-3,4-diol
CID 162222185
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol
CID 90127111
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
1-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 6713893
1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 59121626

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4,8-dihydroxy-3-methylnaphthalene-1,2-dione?
The IUPAC name of 7-[(2S,3R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4,8-dihydroxy-3-methylnaphthalene-1,2-dione (CID 122591986) is 7-[(2S,3R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4,8-dihydroxy-3-methylnaphthalene-1,2-dione.
What is the SMILES notation for 7-[(2S,3R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4,8-dihydroxy-3-methylnaphthalene-1,2-dione?
The canonical SMILES for 7-[(2S,3R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4,8-dihydroxy-3-methylnaphthalene-1,2-dione is CC1=C(O)c2ccc(O[C@@H]3OC(CO)[C@@H](C)C(O)[C@H]3O)c(O)c2C(=O)C1=O.
What is the InChIKey of 7-[(2S,3R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4,8-dihydroxy-3-methylnaphthalene-1,2-dione?
The InChIKey is HWUNUKQAMNVREN-PYOYZAEVSA-N. The full InChI is InChI=1S/C18H20O9/c1-6-10(5-19)27-18(17(25)13(6)21)26-9-4-3-8-11(15(9)23)16(24)14(22)7(2)12(8)20/h3-4,6,10,13,17-21,23,25H,5H2,1-2H3/t6-,10?,13?,17-,18-/m1/s1.
What are the key properties of 7-[(2S,3R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4,8-dihydroxy-3-methylnaphthalene-1,2-dione?
7-[(2S,3R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4,8-dihydroxy-3-methylnaphthalene-1,2-dione has a molecular weight of 380.35 g/mol, XLogP of -0.10, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4,8-dihydroxy-3-methylnaphthalene-1,2-dione is sourced from PubChem (CID 122591986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).