(8S)-8-acetyl-11-hydroxy-6-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione

C21H18O5 — CID 142963306

IUPAC(8S)-8-acetyl-11-hydroxy-6-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
SMILESCOc1c2c(c(O)c3c1C(=O)c1ccccc1C3=O)CC[C@H](C(C)=O)C2
InChIInChI=1S/C21H18O5/c1-10(22)11-7-8-14-15(9-11)21(26-2)17-16(19(14)24)18(23)12-5-3-4-6-13(12)20(17)25/h3-6,11,24H,7-9H2,1-2H3/t11-/m0/s1
InChIKeyTVKAVKDYMZCFHF-NSHDSACASA-N
MW350.37 g/mol
LogP2.87
Rot. Bonds2

About (8S)-8-acetyl-11-hydroxy-6-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione

(8S)-8-acetyl-11-hydroxy-6-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione (PubChem CID 142963306) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is (8S)-8-acetyl-11-hydroxy-6-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione.

Molecular Properties

Compound Name(8S)-8-acetyl-11-hydroxy-6-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
PubChem CID142963306
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name(8S)-8-acetyl-11-hydroxy-6-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
SMILESCOc1c2c(c(O)c3c1C(=O)c1ccccc1C3=O)CC[C@H](C(C)=O)C2
InChIInChI=1S/C21H18O5/c1-10(22)11-7-8-14-15(9-11)21(26-2)17-16(19(14)24)18(23)12-5-3-4-6-13(12)20(17)25/h3-6,11,24H,7-9H2,1-2H3/t11-/m0/s1
InChIKeyTVKAVKDYMZCFHF-NSHDSACASA-N
XLogP2.87
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (8S)-8-acetyl-11-hydroxy-6-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione?
The IUPAC name of (8S)-8-acetyl-11-hydroxy-6-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione (CID 142963306) is (8S)-8-acetyl-11-hydroxy-6-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione.
What is the SMILES notation for (8S)-8-acetyl-11-hydroxy-6-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione?
The canonical SMILES for (8S)-8-acetyl-11-hydroxy-6-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione is COc1c2c(c(O)c3c1C(=O)c1ccccc1C3=O)CC[C@H](C(C)=O)C2.
What is the InChIKey of (8S)-8-acetyl-11-hydroxy-6-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione?
The InChIKey is TVKAVKDYMZCFHF-NSHDSACASA-N. The full InChI is InChI=1S/C21H18O5/c1-10(22)11-7-8-14-15(9-11)21(26-2)17-16(19(14)24)18(23)12-5-3-4-6-13(12)20(17)25/h3-6,11,24H,7-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (8S)-8-acetyl-11-hydroxy-6-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione?
(8S)-8-acetyl-11-hydroxy-6-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione has a molecular weight of 350.37 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-acetyl-11-hydroxy-6-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione is sourced from PubChem (CID 142963306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).