(1S,2R,10R,11S,13R)-2,7,10-trihydroxy-11-methyl-12,16-dioxatetracyclo[11.3.1.01,10.03,8]heptadeca-3(8),4,6-triene-9,15-dione

C16H16O7 — CID 53483701

IUPAC(1S,2R,10R,11S,13R)-2,7,10-trihydroxy-11-methyl-12,16-dioxatetracyclo[11.3.1.01,10.03,8]heptadeca-3(8),4,6-triene-9,15-dione
SMILESC[C@@H]1O[C@H]2CC(=O)O[C@@]3(C2)[C@H](O)c2cccc(O)c2C(=O)[C@@]13O
InChIInChI=1S/C16H16O7/c1-7-16(21)14(20)12-9(3-2-4-10(12)17)13(19)15(16)6-8(22-7)5-11(18)23-15/h2-4,7-8,13,17,19,21H,5-6H2,1H3/t7-,8-,13+,15-,16-/m0/s1
InChIKeyQVIOAXJSVAWQGK-NTOSCNRDSA-N
MW320.30 g/mol
LogP0.22
Rot. Bonds

About (1S,2R,10R,11S,13R)-2,7,10-trihydroxy-11-methyl-12,16-dioxatetracyclo[11.3.1.01,10.03,8]heptadeca-3(8),4,6-triene-9,15-dione

(1S,2R,10R,11S,13R)-2,7,10-trihydroxy-11-methyl-12,16-dioxatetracyclo[11.3.1.01,10.03,8]heptadeca-3(8),4,6-triene-9,15-dione (PubChem CID 53483701) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is (1S,2R,10R,11S,13R)-2,7,10-trihydroxy-11-methyl-12,16-dioxatetracyclo[11.3.1.01,10.03,8]heptadeca-3(8),4,6-triene-9,15-dione.

Molecular Properties

Compound Name(1S,2R,10R,11S,13R)-2,7,10-trihydroxy-11-methyl-12,16-dioxatetracyclo[11.3.1.01,10.03,8]heptadeca-3(8),4,6-triene-9,15-dione
PubChem CID53483701
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Name(1S,2R,10R,11S,13R)-2,7,10-trihydroxy-11-methyl-12,16-dioxatetracyclo[11.3.1.01,10.03,8]heptadeca-3(8),4,6-triene-9,15-dione
SMILESC[C@@H]1O[C@H]2CC(=O)O[C@@]3(C2)[C@H](O)c2cccc(O)c2C(=O)[C@@]13O
InChIInChI=1S/C16H16O7/c1-7-16(21)14(20)12-9(3-2-4-10(12)17)13(19)15(16)6-8(22-7)5-11(18)23-15/h2-4,7-8,13,17,19,21H,5-6H2,1H3/t7-,8-,13+,15-,16-/m0/s1
InChIKeyQVIOAXJSVAWQGK-NTOSCNRDSA-N
XLogP0.22
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,2R,10R,11S,13R)-2,7,10-trihydroxy-11-methyl-12,16-dioxatetracyclo[11.3.1.01,10.03,8]heptadeca-3(8),4,6-triene-9,15-dione with MolForge

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Related Compounds

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(1R,3S,4aR,10aR)-4a,9,10a-trihydroxy-3-(2-hydroxyethyl)-1-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
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methyl 2-[(1S,3S,4aS,10aR)-4a-[[(1S,3S,4aR,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
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methyl 2-[(1S,3S,4aR,10aS)-4a-[[(1S,3S,4aS,10aS)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,11S,13R)-2,7,10-trihydroxy-11-methyl-12,16-dioxatetracyclo[11.3.1.01,10.03,8]heptadeca-3(8),4,6-triene-9,15-dione?
The IUPAC name of (1S,2R,10R,11S,13R)-2,7,10-trihydroxy-11-methyl-12,16-dioxatetracyclo[11.3.1.01,10.03,8]heptadeca-3(8),4,6-triene-9,15-dione (CID 53483701) is (1S,2R,10R,11S,13R)-2,7,10-trihydroxy-11-methyl-12,16-dioxatetracyclo[11.3.1.01,10.03,8]heptadeca-3(8),4,6-triene-9,15-dione.
What is the SMILES notation for (1S,2R,10R,11S,13R)-2,7,10-trihydroxy-11-methyl-12,16-dioxatetracyclo[11.3.1.01,10.03,8]heptadeca-3(8),4,6-triene-9,15-dione?
The canonical SMILES for (1S,2R,10R,11S,13R)-2,7,10-trihydroxy-11-methyl-12,16-dioxatetracyclo[11.3.1.01,10.03,8]heptadeca-3(8),4,6-triene-9,15-dione is C[C@@H]1O[C@H]2CC(=O)O[C@@]3(C2)[C@H](O)c2cccc(O)c2C(=O)[C@@]13O.
What is the InChIKey of (1S,2R,10R,11S,13R)-2,7,10-trihydroxy-11-methyl-12,16-dioxatetracyclo[11.3.1.01,10.03,8]heptadeca-3(8),4,6-triene-9,15-dione?
The InChIKey is QVIOAXJSVAWQGK-NTOSCNRDSA-N. The full InChI is InChI=1S/C16H16O7/c1-7-16(21)14(20)12-9(3-2-4-10(12)17)13(19)15(16)6-8(22-7)5-11(18)23-15/h2-4,7-8,13,17,19,21H,5-6H2,1H3/t7-,8-,13+,15-,16-/m0/s1.
What are the key properties of (1S,2R,10R,11S,13R)-2,7,10-trihydroxy-11-methyl-12,16-dioxatetracyclo[11.3.1.01,10.03,8]heptadeca-3(8),4,6-triene-9,15-dione?
(1S,2R,10R,11S,13R)-2,7,10-trihydroxy-11-methyl-12,16-dioxatetracyclo[11.3.1.01,10.03,8]heptadeca-3(8),4,6-triene-9,15-dione has a molecular weight of 320.30 g/mol, XLogP of 0.22, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10R,11S,13R)-2,7,10-trihydroxy-11-methyl-12,16-dioxatetracyclo[11.3.1.01,10.03,8]heptadeca-3(8),4,6-triene-9,15-dione is sourced from PubChem (CID 53483701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).