(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(6S)-6-methyloxane-2,5-diol

C27H30O10 — CID 145305319

About (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(6S)-6-methyloxane-2,5-diol

(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(6S)-6-methyloxane-2,5-diol (PubChem CID 145305319) has the molecular formula C27H30O10 and a molecular weight of 514.53 g/mol. Its IUPAC name is (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(6S)-6-methyloxane-2,5-diol.

Molecular Properties

• Compound Name: (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(6S)-6-methyloxane-2,5-diol
• PubChem CID: 145305319
• Molecular Formula: C27H30O10
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.18
• IUPAC Name: (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(6S)-6-methyloxane-2,5-diol
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](C(=O)CO)CC3.C[C@@H]1OC(O)CCC1O
• InChI: InChI=1S/C21H18O7.C6H12O3/c1-28-14-4-2-3-11-15(14)21(27)17-16(19(11)25)20(26)12-7-9(13(23)8-22)5-6-10(12)18(17)24;1-4-5(7)2-3-6(8)9-4/h2-4,9,22,24,26H,5-8H2,1H3;4-8H,2-3H2,1H3/t9-;4-,5?,6?/m00/s1
• InChIKey: AKSVNJFVARZCNK-HSSGQJGVSA-N
• XLogP: 1.41
• TPSA: 170.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(6S)-6-methyloxane-2,5-diol?

The IUPAC name of (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(6S)-6-methyloxane-2,5-diol (CID 145305319) is (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(6S)-6-methyloxane-2,5-diol.

What is the SMILES notation for (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(6S)-6-methyloxane-2,5-diol?

The canonical SMILES for (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(6S)-6-methyloxane-2,5-diol is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](C(=O)CO)CC3.C[C@@H]1OC(O)CCC1O.

What is the InChIKey of (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(6S)-6-methyloxane-2,5-diol?

The InChIKey is AKSVNJFVARZCNK-HSSGQJGVSA-N. The full InChI is InChI=1S/C21H18O7.C6H12O3/c1-28-14-4-2-3-11-15(14)21(27)17-16(19(11)25)20(26)12-7-9(13(23)8-22)5-6-10(12)18(17)24;1-4-5(7)2-3-6(8)9-4/h2-4,9,22,24,26H,5-8H2,1H3;4-8H,2-3H2,1H3/t9-;4-,5?,6?/m00/s1.

What are the key properties of (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(6S)-6-methyloxane-2,5-diol?

(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(6S)-6-methyloxane-2,5-diol has a molecular weight of 514.53 g/mol, XLogP of 1.41, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(6S)-6-methyloxane-2,5-diol is sourced from PubChem (CID 145305319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).