(1R,2R,4S,5R,6S,13R)-4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione

C15H22O5 — CID 177397625

IUPAC(1R,2R,4S,5R,6S,13R)-4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
SMILESC[C@@H]1C[C@H](O)[C@@]2(O)[C@]13CC(=O)OC[C@]2(C)[C@@H](C)C(=O)C3
InChIInChI=1S/C15H22O5/c1-8-4-11(17)15(19)13(3)7-20-12(18)6-14(8,15)5-10(16)9(13)2/h8-9,11,17,19H,4-7H2,1-3H3/t8-,9+,11+,13-,14-,15+/m1/s1
InChIKeyPZVGVKOLTVKLNQ-ZGNRALFTSA-N
MW282.34 g/mol
LogP0.67
Rot. Bonds

About (1R,2R,4S,5R,6S,13R)-4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione

(1R,2R,4S,5R,6S,13R)-4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione (PubChem CID 177397625) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1R,2R,4S,5R,6S,13R)-4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione.

Molecular Properties

Compound Name(1R,2R,4S,5R,6S,13R)-4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
PubChem CID177397625
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(1R,2R,4S,5R,6S,13R)-4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
SMILESC[C@@H]1C[C@H](O)[C@@]2(O)[C@]13CC(=O)OC[C@]2(C)[C@@H](C)C(=O)C3
InChIInChI=1S/C15H22O5/c1-8-4-11(17)15(19)13(3)7-20-12(18)6-14(8,15)5-10(16)9(13)2/h8-9,11,17,19H,4-7H2,1-3H3/t8-,9+,11+,13-,14-,15+/m1/s1
InChIKeyPZVGVKOLTVKLNQ-ZGNRALFTSA-N
XLogP0.67
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2R,4S,5R,6S,13R)-4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R,6S,13R)-4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione?
The IUPAC name of (1R,2R,4S,5R,6S,13R)-4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione (CID 177397625) is (1R,2R,4S,5R,6S,13R)-4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione.
What is the SMILES notation for (1R,2R,4S,5R,6S,13R)-4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione?
The canonical SMILES for (1R,2R,4S,5R,6S,13R)-4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione is C[C@@H]1C[C@H](O)[C@@]2(O)[C@]13CC(=O)OC[C@]2(C)[C@@H](C)C(=O)C3.
What is the InChIKey of (1R,2R,4S,5R,6S,13R)-4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione?
The InChIKey is PZVGVKOLTVKLNQ-ZGNRALFTSA-N. The full InChI is InChI=1S/C15H22O5/c1-8-4-11(17)15(19)13(3)7-20-12(18)6-14(8,15)5-10(16)9(13)2/h8-9,11,17,19H,4-7H2,1-3H3/t8-,9+,11+,13-,14-,15+/m1/s1.
What are the key properties of (1R,2R,4S,5R,6S,13R)-4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione?
(1R,2R,4S,5R,6S,13R)-4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione has a molecular weight of 282.34 g/mol, XLogP of 0.67, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R,6S,13R)-4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione is sourced from PubChem (CID 177397625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).