3-[[(2S,4S,5R)-4-amino-5,6-dimethyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione

C22H23NO6 — CID 71263787

IUPAC3-[[(2S,4S,5R)-4-amino-5,6-dimethyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione
SMILESCC1O[C@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)C[C@H](N)[C@H]1C
InChIInChI=1S/C22H23NO6/c1-10-11(2)29-18(8-15(10)23)28-9-12-6-14-20(17(25)7-12)22(27)19-13(21(14)26)4-3-5-16(19)24/h3-7,10-11,15,18,24-25H,8-9,23H2,1-2H3/t10-,11?,15-,18-/m0/s1
InChIKeyOKGJVRHJMQXQIR-JRXSKKSZSA-N
MW397.43 g/mol
LogP2.49
Rot. Bonds3

About 3-[[(2S,4S,5R)-4-amino-5,6-dimethyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione

3-[[(2S,4S,5R)-4-amino-5,6-dimethyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione (PubChem CID 71263787) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-[[(2S,4S,5R)-4-amino-5,6-dimethyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name3-[[(2S,4S,5R)-4-amino-5,6-dimethyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione
PubChem CID71263787
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name3-[[(2S,4S,5R)-4-amino-5,6-dimethyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione
SMILESCC1O[C@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)C[C@H](N)[C@H]1C
InChIInChI=1S/C22H23NO6/c1-10-11(2)29-18(8-15(10)23)28-9-12-6-14-20(17(25)7-12)22(27)19-13(21(14)26)4-3-5-16(19)24/h3-7,10-11,15,18,24-25H,8-9,23H2,1-2H3/t10-,11?,15-,18-/m0/s1
InChIKeyOKGJVRHJMQXQIR-JRXSKKSZSA-N
XLogP2.49
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S,5R)-4-amino-5,6-dimethyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione?
The IUPAC name of 3-[[(2S,4S,5R)-4-amino-5,6-dimethyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione (CID 71263787) is 3-[[(2S,4S,5R)-4-amino-5,6-dimethyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 3-[[(2S,4S,5R)-4-amino-5,6-dimethyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 3-[[(2S,4S,5R)-4-amino-5,6-dimethyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione is CC1O[C@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)C[C@H](N)[C@H]1C.
What is the InChIKey of 3-[[(2S,4S,5R)-4-amino-5,6-dimethyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione?
The InChIKey is OKGJVRHJMQXQIR-JRXSKKSZSA-N. The full InChI is InChI=1S/C22H23NO6/c1-10-11(2)29-18(8-15(10)23)28-9-12-6-14-20(17(25)7-12)22(27)19-13(21(14)26)4-3-5-16(19)24/h3-7,10-11,15,18,24-25H,8-9,23H2,1-2H3/t10-,11?,15-,18-/m0/s1.
What are the key properties of 3-[[(2S,4S,5R)-4-amino-5,6-dimethyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione?
3-[[(2S,4S,5R)-4-amino-5,6-dimethyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione has a molecular weight of 397.43 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S,5R)-4-amino-5,6-dimethyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 71263787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).