(5S,8S,9S,10R)-8-hydroxy-9-(hydroxymethyl)-5,9,10-trimethyl-4-oxatricyclo[6.3.0.01,5]undecane-3,11-dione

C14H20O5 — CID 72714494

IUPAC(5S,8S,9S,10R)-8-hydroxy-9-(hydroxymethyl)-5,9,10-trimethyl-4-oxatricyclo[6.3.0.01,5]undecane-3,11-dione
SMILESC[C@H]1C(=O)C23CC(=O)O[C@@]2(C)CC[C@]3(O)[C@]1(C)CO
InChIInChI=1S/C14H20O5/c1-8-10(17)13-6-9(16)19-12(13,3)4-5-14(13,18)11(8,2)7-15/h8,15,18H,4-7H2,1-3H3/t8-,11+,12-,13?,14-/m0/s1
InChIKeyIYBOYWBAERKTFH-LJAGSLPJSA-N
MW268.31 g/mol
LogP0.42
Rot. Bonds1

About (5S,8S,9S,10R)-8-hydroxy-9-(hydroxymethyl)-5,9,10-trimethyl-4-oxatricyclo[6.3.0.01,5]undecane-3,11-dione

(5S,8S,9S,10R)-8-hydroxy-9-(hydroxymethyl)-5,9,10-trimethyl-4-oxatricyclo[6.3.0.01,5]undecane-3,11-dione (PubChem CID 72714494) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (5S,8S,9S,10R)-8-hydroxy-9-(hydroxymethyl)-5,9,10-trimethyl-4-oxatricyclo[6.3.0.01,5]undecane-3,11-dione.

Molecular Properties

Compound Name(5S,8S,9S,10R)-8-hydroxy-9-(hydroxymethyl)-5,9,10-trimethyl-4-oxatricyclo[6.3.0.01,5]undecane-3,11-dione
PubChem CID72714494
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(5S,8S,9S,10R)-8-hydroxy-9-(hydroxymethyl)-5,9,10-trimethyl-4-oxatricyclo[6.3.0.01,5]undecane-3,11-dione
SMILESC[C@H]1C(=O)C23CC(=O)O[C@@]2(C)CC[C@]3(O)[C@]1(C)CO
InChIInChI=1S/C14H20O5/c1-8-10(17)13-6-9(16)19-12(13,3)4-5-14(13,18)11(8,2)7-15/h8,15,18H,4-7H2,1-3H3/t8-,11+,12-,13?,14-/m0/s1
InChIKeyIYBOYWBAERKTFH-LJAGSLPJSA-N
XLogP0.42
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S,8S,9S,10R)-8-hydroxy-9-(hydroxymethyl)-5,9,10-trimethyl-4-oxatricyclo[6.3.0.01,5]undecane-3,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,9S,10R)-8-hydroxy-9-(hydroxymethyl)-5,9,10-trimethyl-4-oxatricyclo[6.3.0.01,5]undecane-3,11-dione?
The IUPAC name of (5S,8S,9S,10R)-8-hydroxy-9-(hydroxymethyl)-5,9,10-trimethyl-4-oxatricyclo[6.3.0.01,5]undecane-3,11-dione (CID 72714494) is (5S,8S,9S,10R)-8-hydroxy-9-(hydroxymethyl)-5,9,10-trimethyl-4-oxatricyclo[6.3.0.01,5]undecane-3,11-dione.
What is the SMILES notation for (5S,8S,9S,10R)-8-hydroxy-9-(hydroxymethyl)-5,9,10-trimethyl-4-oxatricyclo[6.3.0.01,5]undecane-3,11-dione?
The canonical SMILES for (5S,8S,9S,10R)-8-hydroxy-9-(hydroxymethyl)-5,9,10-trimethyl-4-oxatricyclo[6.3.0.01,5]undecane-3,11-dione is C[C@H]1C(=O)C23CC(=O)O[C@@]2(C)CC[C@]3(O)[C@]1(C)CO.
What is the InChIKey of (5S,8S,9S,10R)-8-hydroxy-9-(hydroxymethyl)-5,9,10-trimethyl-4-oxatricyclo[6.3.0.01,5]undecane-3,11-dione?
The InChIKey is IYBOYWBAERKTFH-LJAGSLPJSA-N. The full InChI is InChI=1S/C14H20O5/c1-8-10(17)13-6-9(16)19-12(13,3)4-5-14(13,18)11(8,2)7-15/h8,15,18H,4-7H2,1-3H3/t8-,11+,12-,13?,14-/m0/s1.
What are the key properties of (5S,8S,9S,10R)-8-hydroxy-9-(hydroxymethyl)-5,9,10-trimethyl-4-oxatricyclo[6.3.0.01,5]undecane-3,11-dione?
(5S,8S,9S,10R)-8-hydroxy-9-(hydroxymethyl)-5,9,10-trimethyl-4-oxatricyclo[6.3.0.01,5]undecane-3,11-dione has a molecular weight of 268.31 g/mol, XLogP of 0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9S,10R)-8-hydroxy-9-(hydroxymethyl)-5,9,10-trimethyl-4-oxatricyclo[6.3.0.01,5]undecane-3,11-dione is sourced from PubChem (CID 72714494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).