(1S,2S,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione

C15H18O8 — CID 14564520

IUPAC(1S,2S,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione
SMILESC[C@@H]1C(=O)C[C@@]2(O)[C@@]13C[C@@H](OC(=O)[C@@H]3O)[C@@]1(O)C(=O)OC[C@@]21C
InChIInChI=1S/C15H18O8/c1-6-7(16)3-14(20)12(2)5-22-11(19)15(12,21)8-4-13(6,14)9(17)10(18)23-8/h6,8-9,17,20-21H,3-5H2,1-2H3/t6-,8-,9+,12+,13+,14+,15-/m1/s1
InChIKeyKXJGMBLSSWASGG-OSOBPMNZSA-N
MW326.30 g/mol
LogP-1.70
Rot. Bonds

About (1S,2S,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione

(1S,2S,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione (PubChem CID 14564520) has the molecular formula C15H18O8 and a molecular weight of 326.30 g/mol. Its IUPAC name is (1S,2S,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione.

Molecular Properties

Compound Name(1S,2S,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione
PubChem CID14564520
Molecular FormulaC15H18O8
Molecular Weight326.30 g/mol
Exact Mass326.10
IUPAC Name(1S,2S,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione
SMILESC[C@@H]1C(=O)C[C@@]2(O)[C@@]13C[C@@H](OC(=O)[C@@H]3O)[C@@]1(O)C(=O)OC[C@@]21C
InChIInChI=1S/C15H18O8/c1-6-7(16)3-14(20)12(2)5-22-11(19)15(12,21)8-4-13(6,14)9(17)10(18)23-8/h6,8-9,17,20-21H,3-5H2,1-2H3/t6-,8-,9+,12+,13+,14+,15-/m1/s1
InChIKeyKXJGMBLSSWASGG-OSOBPMNZSA-N
XLogP-1.70
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2S,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione?
The IUPAC name of (1S,2S,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione (CID 14564520) is (1S,2S,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione.
What is the SMILES notation for (1S,2S,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione?
The canonical SMILES for (1S,2S,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione is C[C@@H]1C(=O)C[C@@]2(O)[C@@]13C[C@@H](OC(=O)[C@@H]3O)[C@@]1(O)C(=O)OC[C@@]21C.
What is the InChIKey of (1S,2S,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione?
The InChIKey is KXJGMBLSSWASGG-OSOBPMNZSA-N. The full InChI is InChI=1S/C15H18O8/c1-6-7(16)3-14(20)12(2)5-22-11(19)15(12,21)8-4-13(6,14)9(17)10(18)23-8/h6,8-9,17,20-21H,3-5H2,1-2H3/t6-,8-,9+,12+,13+,14+,15-/m1/s1.
What are the key properties of (1S,2S,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione?
(1S,2S,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione has a molecular weight of 326.30 g/mol, XLogP of -1.70, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione is sourced from PubChem (CID 14564520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).