(1S,4S,5S,7S,10R,11S)-10-hydroxy-4-methoxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione

C12H16O6 — CID 139586326

IUPAC(1S,4S,5S,7S,10R,11S)-10-hydroxy-4-methoxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione
SMILESCO[C@@]1(C)OC(=O)[C@@]23[C@H](C)[C@H](CC(=O)[C@@H]2O)O[C@H]13
InChIInChI=1S/C12H16O6/c1-5-7-4-6(13)8(14)12(5)9(17-7)11(2,16-3)18-10(12)15/h5,7-9,14H,4H2,1-3H3/t5-,7+,8+,9-,11+,12+/m1/s1
InChIKeyNURINWLNSWNTQS-VGQFVTSBSA-N
MW256.25 g/mol
LogP-0.37
Rot. Bonds1

About (1S,4S,5S,7S,10R,11S)-10-hydroxy-4-methoxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione

(1S,4S,5S,7S,10R,11S)-10-hydroxy-4-methoxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione (PubChem CID 139586326) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is (1S,4S,5S,7S,10R,11S)-10-hydroxy-4-methoxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione.

Molecular Properties

Compound Name(1S,4S,5S,7S,10R,11S)-10-hydroxy-4-methoxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione
PubChem CID139586326
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name(1S,4S,5S,7S,10R,11S)-10-hydroxy-4-methoxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione
SMILESCO[C@@]1(C)OC(=O)[C@@]23[C@H](C)[C@H](CC(=O)[C@@H]2O)O[C@H]13
InChIInChI=1S/C12H16O6/c1-5-7-4-6(13)8(14)12(5)9(17-7)11(2,16-3)18-10(12)15/h5,7-9,14H,4H2,1-3H3/t5-,7+,8+,9-,11+,12+/m1/s1
InChIKeyNURINWLNSWNTQS-VGQFVTSBSA-N
XLogP-0.37
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,4S,5S,7S,10R,11S)-10-hydroxy-4-methoxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,7S,10R,11S)-10-hydroxy-4-methoxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione?
The IUPAC name of (1S,4S,5S,7S,10R,11S)-10-hydroxy-4-methoxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione (CID 139586326) is (1S,4S,5S,7S,10R,11S)-10-hydroxy-4-methoxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione.
What is the SMILES notation for (1S,4S,5S,7S,10R,11S)-10-hydroxy-4-methoxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione?
The canonical SMILES for (1S,4S,5S,7S,10R,11S)-10-hydroxy-4-methoxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione is CO[C@@]1(C)OC(=O)[C@@]23[C@H](C)[C@H](CC(=O)[C@@H]2O)O[C@H]13.
What is the InChIKey of (1S,4S,5S,7S,10R,11S)-10-hydroxy-4-methoxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione?
The InChIKey is NURINWLNSWNTQS-VGQFVTSBSA-N. The full InChI is InChI=1S/C12H16O6/c1-5-7-4-6(13)8(14)12(5)9(17-7)11(2,16-3)18-10(12)15/h5,7-9,14H,4H2,1-3H3/t5-,7+,8+,9-,11+,12+/m1/s1.
What are the key properties of (1S,4S,5S,7S,10R,11S)-10-hydroxy-4-methoxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione?
(1S,4S,5S,7S,10R,11S)-10-hydroxy-4-methoxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione has a molecular weight of 256.25 g/mol, XLogP of -0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,7S,10R,11S)-10-hydroxy-4-methoxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione is sourced from PubChem (CID 139586326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).