(3R,10aS)-1,3,8-trihydroxy-6-methyl-3,10a-dihydroanthracene-2,10-dione

C15H12O5 — CID 99947099

IUPAC(3R,10aS)-1,3,8-trihydroxy-6-methyl-3,10a-dihydroanthracene-2,10-dione
SMILESCC1=C[C@@H]2C(=O)C3=C[C@@H](O)C(=O)C(O)=C3C=C2C(O)=C1
InChIInChI=1S/C15H12O5/c1-6-2-8-7(11(16)3-6)4-9-10(13(8)18)5-12(17)15(20)14(9)19/h2-5,8,12,16-17,19H,1H3/t8-,12+/m0/s1
InChIKeyFYBDLVHHQSFCSZ-QPUJVOFHSA-N
MW272.26 g/mol
LogP1.20
Rot. Bonds

About (3R,10aS)-1,3,8-trihydroxy-6-methyl-3,10a-dihydroanthracene-2,10-dione

(3R,10aS)-1,3,8-trihydroxy-6-methyl-3,10a-dihydroanthracene-2,10-dione (PubChem CID 99947099) has the molecular formula C15H12O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is (3R,10aS)-1,3,8-trihydroxy-6-methyl-3,10a-dihydroanthracene-2,10-dione.

Molecular Properties

Compound Name(3R,10aS)-1,3,8-trihydroxy-6-methyl-3,10a-dihydroanthracene-2,10-dione
PubChem CID99947099
Molecular FormulaC15H12O5
Molecular Weight272.26 g/mol
Exact Mass272.07
IUPAC Name(3R,10aS)-1,3,8-trihydroxy-6-methyl-3,10a-dihydroanthracene-2,10-dione
SMILESCC1=C[C@@H]2C(=O)C3=C[C@@H](O)C(=O)C(O)=C3C=C2C(O)=C1
InChIInChI=1S/C15H12O5/c1-6-2-8-7(11(16)3-6)4-9-10(13(8)18)5-12(17)15(20)14(9)19/h2-5,8,12,16-17,19H,1H3/t8-,12+/m0/s1
InChIKeyFYBDLVHHQSFCSZ-QPUJVOFHSA-N
XLogP1.20
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,10aS)-1,3,8-trihydroxy-6-methyl-3,10a-dihydroanthracene-2,10-dione?
The IUPAC name of (3R,10aS)-1,3,8-trihydroxy-6-methyl-3,10a-dihydroanthracene-2,10-dione (CID 99947099) is (3R,10aS)-1,3,8-trihydroxy-6-methyl-3,10a-dihydroanthracene-2,10-dione.
What is the SMILES notation for (3R,10aS)-1,3,8-trihydroxy-6-methyl-3,10a-dihydroanthracene-2,10-dione?
The canonical SMILES for (3R,10aS)-1,3,8-trihydroxy-6-methyl-3,10a-dihydroanthracene-2,10-dione is CC1=C[C@@H]2C(=O)C3=C[C@@H](O)C(=O)C(O)=C3C=C2C(O)=C1.
What is the InChIKey of (3R,10aS)-1,3,8-trihydroxy-6-methyl-3,10a-dihydroanthracene-2,10-dione?
The InChIKey is FYBDLVHHQSFCSZ-QPUJVOFHSA-N. The full InChI is InChI=1S/C15H12O5/c1-6-2-8-7(11(16)3-6)4-9-10(13(8)18)5-12(17)15(20)14(9)19/h2-5,8,12,16-17,19H,1H3/t8-,12+/m0/s1.
What are the key properties of (3R,10aS)-1,3,8-trihydroxy-6-methyl-3,10a-dihydroanthracene-2,10-dione?
(3R,10aS)-1,3,8-trihydroxy-6-methyl-3,10a-dihydroanthracene-2,10-dione has a molecular weight of 272.26 g/mol, XLogP of 1.20, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10aS)-1,3,8-trihydroxy-6-methyl-3,10a-dihydroanthracene-2,10-dione is sourced from PubChem (CID 99947099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).