(1R,5S,8S,9R)-8-hydroxy-9-[(1S)-1-hydroxyethyl]-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione

C15H22O6 — CID 25243003

IUPAC(1R,5S,8S,9R)-8-hydroxy-9-[(1S)-1-hydroxyethyl]-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione
SMILESC[C@H](O)[C@@]1(C)COC(=O)C[C@]23CC(=O)O[C@@]2(C)CC[C@@]31O
InChIInChI=1S/C15H22O6/c1-9(16)12(2)8-20-10(17)6-14-7-11(18)21-13(14,3)4-5-15(12,14)19/h9,16,19H,4-8H2,1-3H3/t9-,12+,13-,14-,15-/m0/s1
InChIKeyXGDIHMANQAWUOY-OLGNFVKLSA-N
MW298.33 g/mol
LogP0.54
Rot. Bonds1

About (1R,5S,8S,9R)-8-hydroxy-9-[(1S)-1-hydroxyethyl]-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione

(1R,5S,8S,9R)-8-hydroxy-9-[(1S)-1-hydroxyethyl]-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione (PubChem CID 25243003) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is (1R,5S,8S,9R)-8-hydroxy-9-[(1S)-1-hydroxyethyl]-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione.

Molecular Properties

Compound Name(1R,5S,8S,9R)-8-hydroxy-9-[(1S)-1-hydroxyethyl]-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione
PubChem CID25243003
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name(1R,5S,8S,9R)-8-hydroxy-9-[(1S)-1-hydroxyethyl]-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione
SMILESC[C@H](O)[C@@]1(C)COC(=O)C[C@]23CC(=O)O[C@@]2(C)CC[C@@]31O
InChIInChI=1S/C15H22O6/c1-9(16)12(2)8-20-10(17)6-14-7-11(18)21-13(14,3)4-5-15(12,14)19/h9,16,19H,4-8H2,1-3H3/t9-,12+,13-,14-,15-/m0/s1
InChIKeyXGDIHMANQAWUOY-OLGNFVKLSA-N
XLogP0.54
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,5S,8S,9R)-8-hydroxy-9-[(1S)-1-hydroxyethyl]-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione with MolForge

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Related Compounds

(3S,3aR,4S,6R,6aR,9R,9aS,9bS)-4,9-dihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 76311764
[(1S,3aR,5R,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-1,5,8a-trimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate
CID 10314291
(3S,3aS,6R,6aR,9S,9aR,9bR)-6,9-dihydroxy-9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 14137524
[(1S)-1-[(1R,5S,8S,9R)-8-hydroxy-5,9-dimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]ethyl] acetate
CID 25243170
(1R,5S,8R,9S)-9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione
CID 25243171
(1S,3aR,5S,5aS,8S,8aS,9aR)-8-hydroxy-8a-(hydroxymethyl)-1,5-dimethyl-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one
CID 101630675
Pestalotiolactone A
CID 132496982
Gelsemiol
CID 10375526
(3R,6S,6aR,9S,9aS)-6,6a,9-Trihydroxy-3,6,9a-trimethylperhydroazuleno[1,2-b]furan-2-one
CID 12115383
[(1R,5S,8S,9R,10S)-8-hydroxy-5,9,10-trimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]methyl acetate
CID 25242811
Pestalotiolactone D
CID 146683067
5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 162847974

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S,9R)-8-hydroxy-9-[(1S)-1-hydroxyethyl]-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione?
The IUPAC name of (1R,5S,8S,9R)-8-hydroxy-9-[(1S)-1-hydroxyethyl]-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione (CID 25243003) is (1R,5S,8S,9R)-8-hydroxy-9-[(1S)-1-hydroxyethyl]-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione.
What is the SMILES notation for (1R,5S,8S,9R)-8-hydroxy-9-[(1S)-1-hydroxyethyl]-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione?
The canonical SMILES for (1R,5S,8S,9R)-8-hydroxy-9-[(1S)-1-hydroxyethyl]-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione is C[C@H](O)[C@@]1(C)COC(=O)C[C@]23CC(=O)O[C@@]2(C)CC[C@@]31O.
What is the InChIKey of (1R,5S,8S,9R)-8-hydroxy-9-[(1S)-1-hydroxyethyl]-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione?
The InChIKey is XGDIHMANQAWUOY-OLGNFVKLSA-N. The full InChI is InChI=1S/C15H22O6/c1-9(16)12(2)8-20-10(17)6-14-7-11(18)21-13(14,3)4-5-15(12,14)19/h9,16,19H,4-8H2,1-3H3/t9-,12+,13-,14-,15-/m0/s1.
What are the key properties of (1R,5S,8S,9R)-8-hydroxy-9-[(1S)-1-hydroxyethyl]-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione?
(1R,5S,8S,9R)-8-hydroxy-9-[(1S)-1-hydroxyethyl]-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione has a molecular weight of 298.33 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8S,9R)-8-hydroxy-9-[(1S)-1-hydroxyethyl]-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione is sourced from PubChem (CID 25243003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).