(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one

C21H22O9 — CID 98051956

About (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one

(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one (PubChem CID 98051956) has the molecular formula C21H22O9 and a molecular weight of 418.40 g/mol. Its IUPAC name is (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one.

Molecular Properties

• Compound Name: (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
• PubChem CID: 98051956
• Molecular Formula: C21H22O9
• Molecular Weight: 418.40 g/mol
• Exact Mass: 418.13
• IUPAC Name: (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
• SMILES: O=C1c2c(O)cccc2[C@H]([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2cc(CO)cc(O)c21
• InChI: InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17+,19+,20+,21-/m0/s1
• InChIKey: AFHJQYHRLPMKHU-AMQNKJSVSA-N
• XLogP: -0.89
• TPSA: 167.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.40
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one?

The IUPAC name of (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one (CID 98051956) is (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one.

What is the SMILES notation for (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one?

The canonical SMILES for (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one is O=C1c2c(O)cccc2[C@H]([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2cc(CO)cc(O)c21.

What is the InChIKey of (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one?

The InChIKey is AFHJQYHRLPMKHU-AMQNKJSVSA-N. The full InChI is InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17+,19+,20+,21-/m0/s1.

What are the key properties of (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one?

(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one has a molecular weight of 418.40 g/mol, XLogP of -0.89, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one is sourced from PubChem (CID 98051956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).