(4aS,9aR)-4a,9a-dihydroxy-5-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione

C15H16O5 — CID 134962885

IUPAC(4aS,9aR)-4a,9a-dihydroxy-5-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione
SMILESCOc1cccc2c1C(=O)[C@]1(O)CCCC[C@]1(O)C2=O
InChIInChI=1S/C15H16O5/c1-20-10-6-4-5-9-11(10)13(17)15(19)8-3-2-7-14(15,18)12(9)16/h4-6,18-19H,2-3,7-8H2,1H3/t14-,15+/m0/s1
InChIKeyFFDPVBIVUAIHRT-LSDHHAIUSA-N
MW276.29 g/mol
LogP1.11
Rot. Bonds1

About (4aS,9aR)-4a,9a-dihydroxy-5-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione

(4aS,9aR)-4a,9a-dihydroxy-5-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione (PubChem CID 134962885) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is (4aS,9aR)-4a,9a-dihydroxy-5-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione.

Molecular Properties

Compound Name(4aS,9aR)-4a,9a-dihydroxy-5-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione
PubChem CID134962885
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name(4aS,9aR)-4a,9a-dihydroxy-5-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione
SMILESCOc1cccc2c1C(=O)[C@]1(O)CCCC[C@]1(O)C2=O
InChIInChI=1S/C15H16O5/c1-20-10-6-4-5-9-11(10)13(17)15(19)8-3-2-7-14(15,18)12(9)16/h4-6,18-19H,2-3,7-8H2,1H3/t14-,15+/m0/s1
InChIKeyFFDPVBIVUAIHRT-LSDHHAIUSA-N
XLogP1.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-4a,9a-dihydroxy-5-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione?
The IUPAC name of (4aS,9aR)-4a,9a-dihydroxy-5-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione (CID 134962885) is (4aS,9aR)-4a,9a-dihydroxy-5-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione.
What is the SMILES notation for (4aS,9aR)-4a,9a-dihydroxy-5-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione?
The canonical SMILES for (4aS,9aR)-4a,9a-dihydroxy-5-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione is COc1cccc2c1C(=O)[C@]1(O)CCCC[C@]1(O)C2=O.
What is the InChIKey of (4aS,9aR)-4a,9a-dihydroxy-5-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione?
The InChIKey is FFDPVBIVUAIHRT-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H16O5/c1-20-10-6-4-5-9-11(10)13(17)15(19)8-3-2-7-14(15,18)12(9)16/h4-6,18-19H,2-3,7-8H2,1H3/t14-,15+/m0/s1.
What are the key properties of (4aS,9aR)-4a,9a-dihydroxy-5-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione?
(4aS,9aR)-4a,9a-dihydroxy-5-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione has a molecular weight of 276.29 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-4a,9a-dihydroxy-5-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione is sourced from PubChem (CID 134962885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).