(1S,3S)-1,5,8,11-tetrahydroxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione

C19H16O6 — CID 102430460

IUPAC(1S,3S)-1,5,8,11-tetrahydroxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
SMILESC[C@H]1Cc2c(O)cc3c(c2[C@@H](O)C1)C(=O)c1c(O)ccc(O)c1C3=O
InChIInChI=1S/C19H16O6/c1-7-4-8-12(22)6-9-15(14(8)13(23)5-7)19(25)17-11(21)3-2-10(20)16(17)18(9)24/h2-3,6-7,13,20-23H,4-5H2,1H3/t7-,13-/m0/s1
InChIKeyNXMMIDHKNNDZHM-CPFSXVBKSA-N
MW340.33 g/mol
LogP2.19
Rot. Bonds

About (1S,3S)-1,5,8,11-tetrahydroxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione

(1S,3S)-1,5,8,11-tetrahydroxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione (PubChem CID 102430460) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is (1S,3S)-1,5,8,11-tetrahydroxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name(1S,3S)-1,5,8,11-tetrahydroxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
PubChem CID102430460
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Name(1S,3S)-1,5,8,11-tetrahydroxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
SMILESC[C@H]1Cc2c(O)cc3c(c2[C@@H](O)C1)C(=O)c1c(O)ccc(O)c1C3=O
InChIInChI=1S/C19H16O6/c1-7-4-8-12(22)6-9-15(14(8)13(23)5-7)19(25)17-11(21)3-2-10(20)16(17)18(9)24/h2-3,6-7,13,20-23H,4-5H2,1H3/t7-,13-/m0/s1
InChIKeyNXMMIDHKNNDZHM-CPFSXVBKSA-N
XLogP2.19
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1,5,8,11-tetrahydroxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione?
The IUPAC name of (1S,3S)-1,5,8,11-tetrahydroxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione (CID 102430460) is (1S,3S)-1,5,8,11-tetrahydroxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione.
What is the SMILES notation for (1S,3S)-1,5,8,11-tetrahydroxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione?
The canonical SMILES for (1S,3S)-1,5,8,11-tetrahydroxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione is C[C@H]1Cc2c(O)cc3c(c2[C@@H](O)C1)C(=O)c1c(O)ccc(O)c1C3=O.
What is the InChIKey of (1S,3S)-1,5,8,11-tetrahydroxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione?
The InChIKey is NXMMIDHKNNDZHM-CPFSXVBKSA-N. The full InChI is InChI=1S/C19H16O6/c1-7-4-8-12(22)6-9-15(14(8)13(23)5-7)19(25)17-11(21)3-2-10(20)16(17)18(9)24/h2-3,6-7,13,20-23H,4-5H2,1H3/t7-,13-/m0/s1.
What are the key properties of (1S,3S)-1,5,8,11-tetrahydroxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione?
(1S,3S)-1,5,8,11-tetrahydroxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione has a molecular weight of 340.33 g/mol, XLogP of 2.19, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1,5,8,11-tetrahydroxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 102430460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).