(11S,15S,17S)-6-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione

C16H12O6 — CID 102159759

IUPAC(11S,15S,17S)-6-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
SMILESC[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1ccc(O)cc1C2=O
InChIInChI=1S/C16H12O6/c1-6-12-13(16-10(21-6)5-11(18)22-16)15(20)9-4-7(17)2-3-8(9)14(12)19/h2-4,6,10,16-17H,5H2,1H3/t6-,10-,16+/m0/s1
InChIKeyCWZBRZLHONHNHZ-LLTVHCASSA-N
MW300.27 g/mol
LogP1.17
Rot. Bonds

About (11S,15S,17S)-6-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione

(11S,15S,17S)-6-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione (PubChem CID 102159759) has the molecular formula C16H12O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is (11S,15S,17S)-6-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione.

Molecular Properties

Compound Name(11S,15S,17S)-6-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
PubChem CID102159759
Molecular FormulaC16H12O6
Molecular Weight300.27 g/mol
Exact Mass300.06
IUPAC Name(11S,15S,17S)-6-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
SMILESC[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1ccc(O)cc1C2=O
InChIInChI=1S/C16H12O6/c1-6-12-13(16-10(21-6)5-11(18)22-16)15(20)9-4-7(17)2-3-8(9)14(12)19/h2-4,6,10,16-17H,5H2,1H3/t6-,10-,16+/m0/s1
InChIKeyCWZBRZLHONHNHZ-LLTVHCASSA-N
XLogP1.17
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (11S,15S,17S)-6-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione with MolForge

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Related Compounds

(11R,15R,17R)-4-hydroxy-5-[(11R,15R,17R)-4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraen-5-yl]-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
CID 154706999
(17R)-5-[(4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
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CID 135482352
3-hydroxy-6-(4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraen-7-yl)-N,N,2-trimethyloxan-4-amine oxide
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CID 167616172

Frequently Asked Questions

What is the IUPAC name of (11S,15S,17S)-6-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione?
The IUPAC name of (11S,15S,17S)-6-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione (CID 102159759) is (11S,15S,17S)-6-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione.
What is the SMILES notation for (11S,15S,17S)-6-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione?
The canonical SMILES for (11S,15S,17S)-6-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione is C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1ccc(O)cc1C2=O.
What is the InChIKey of (11S,15S,17S)-6-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione?
The InChIKey is CWZBRZLHONHNHZ-LLTVHCASSA-N. The full InChI is InChI=1S/C16H12O6/c1-6-12-13(16-10(21-6)5-11(18)22-16)15(20)9-4-7(17)2-3-8(9)14(12)19/h2-4,6,10,16-17H,5H2,1H3/t6-,10-,16+/m0/s1.
What are the key properties of (11S,15S,17S)-6-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione?
(11S,15S,17S)-6-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione has a molecular weight of 300.27 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,15S,17S)-6-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione is sourced from PubChem (CID 102159759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).