(10S)-1,6,10-trihydroxy-2-(hydroxymethyl)-8,10-dimethylanthracen-9-one

C17H16O5 — CID 162965688

IUPAC(10S)-1,6,10-trihydroxy-2-(hydroxymethyl)-8,10-dimethylanthracen-9-one
SMILESCc1cc(O)cc2c1C(=O)c1c(ccc(CO)c1O)[C@@]2(C)O
InChIInChI=1S/C17H16O5/c1-8-5-10(19)6-12-13(8)16(21)14-11(17(12,2)22)4-3-9(7-18)15(14)20/h3-6,18-20,22H,7H2,1-2H3/t17-/m1/s1
InChIKeyGCBADRSMMMEBOC-QGZVFWFLSA-N
MW300.31 g/mol
LogP1.70
Rot. Bonds1

About (10S)-1,6,10-trihydroxy-2-(hydroxymethyl)-8,10-dimethylanthracen-9-one

(10S)-1,6,10-trihydroxy-2-(hydroxymethyl)-8,10-dimethylanthracen-9-one (PubChem CID 162965688) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is (10S)-1,6,10-trihydroxy-2-(hydroxymethyl)-8,10-dimethylanthracen-9-one.

Molecular Properties

Compound Name(10S)-1,6,10-trihydroxy-2-(hydroxymethyl)-8,10-dimethylanthracen-9-one
PubChem CID162965688
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name(10S)-1,6,10-trihydroxy-2-(hydroxymethyl)-8,10-dimethylanthracen-9-one
SMILESCc1cc(O)cc2c1C(=O)c1c(ccc(CO)c1O)[C@@]2(C)O
InChIInChI=1S/C17H16O5/c1-8-5-10(19)6-12-13(8)16(21)14-11(17(12,2)22)4-3-9(7-18)15(14)20/h3-6,18-20,22H,7H2,1-2H3/t17-/m1/s1
InChIKeyGCBADRSMMMEBOC-QGZVFWFLSA-N
XLogP1.70
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (10S)-1,6,10-trihydroxy-2-(hydroxymethyl)-8,10-dimethylanthracen-9-one?
The IUPAC name of (10S)-1,6,10-trihydroxy-2-(hydroxymethyl)-8,10-dimethylanthracen-9-one (CID 162965688) is (10S)-1,6,10-trihydroxy-2-(hydroxymethyl)-8,10-dimethylanthracen-9-one.
What is the SMILES notation for (10S)-1,6,10-trihydroxy-2-(hydroxymethyl)-8,10-dimethylanthracen-9-one?
The canonical SMILES for (10S)-1,6,10-trihydroxy-2-(hydroxymethyl)-8,10-dimethylanthracen-9-one is Cc1cc(O)cc2c1C(=O)c1c(ccc(CO)c1O)[C@@]2(C)O.
What is the InChIKey of (10S)-1,6,10-trihydroxy-2-(hydroxymethyl)-8,10-dimethylanthracen-9-one?
The InChIKey is GCBADRSMMMEBOC-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H16O5/c1-8-5-10(19)6-12-13(8)16(21)14-11(17(12,2)22)4-3-9(7-18)15(14)20/h3-6,18-20,22H,7H2,1-2H3/t17-/m1/s1.
What are the key properties of (10S)-1,6,10-trihydroxy-2-(hydroxymethyl)-8,10-dimethylanthracen-9-one?
(10S)-1,6,10-trihydroxy-2-(hydroxymethyl)-8,10-dimethylanthracen-9-one has a molecular weight of 300.31 g/mol, XLogP of 1.70, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-1,6,10-trihydroxy-2-(hydroxymethyl)-8,10-dimethylanthracen-9-one is sourced from PubChem (CID 162965688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).