(1R,6S,7S,11S,12R)-6-acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione

C15H20O6 — CID 11781425

IUPAC(1R,6S,7S,11S,12R)-6-acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione
SMILESCC(=O)[C@@]1(C)COC(=O)C[C@]23CC(=O)O[C@@]21C[C@@H](O)[C@H]3C
InChIInChI=1S/C15H20O6/c1-8-10(17)4-15-13(3,9(2)16)7-20-11(18)5-14(8,15)6-12(19)21-15/h8,10,17H,4-7H2,1-3H3/t8-,10-,13-,14-,15-/m1/s1
InChIKeyIZVMWKVZZREEBH-KJSNTGEHSA-N
MW296.32 g/mol
LogP0.60
Rot. Bonds1

About (1R,6S,7S,11S,12R)-6-acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione

(1R,6S,7S,11S,12R)-6-acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione (PubChem CID 11781425) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (1R,6S,7S,11S,12R)-6-acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione.

Molecular Properties

Compound Name(1R,6S,7S,11S,12R)-6-acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione
PubChem CID11781425
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(1R,6S,7S,11S,12R)-6-acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione
SMILESCC(=O)[C@@]1(C)COC(=O)C[C@]23CC(=O)O[C@@]21C[C@@H](O)[C@H]3C
InChIInChI=1S/C15H20O6/c1-8-10(17)4-15-13(3,9(2)16)7-20-11(18)5-14(8,15)6-12(19)21-15/h8,10,17H,4-7H2,1-3H3/t8-,10-,13-,14-,15-/m1/s1
InChIKeyIZVMWKVZZREEBH-KJSNTGEHSA-N
XLogP0.60
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,6S,7S,11S,12R)-6-acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione with MolForge

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Related Compounds

(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
[(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
Pestalotiolactone A
CID 132496982
(1S,2S,4R,5R)-2-acetyloxy-4-hydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylic acid
CID 162655721
(1S,2S,4R,5R)-2,4-dihydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylic acid
CID 162657898
(1R,2R,4R,8S,9S,10S,13S)-9-hydroxy-2,7,10-trimethyl-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecane-6,11-dione
CID 171349642
Gelsemiol
CID 10375526
(3S,3aS,6R,6aS,9aS,9bR)-6,6a-dihydroxy-3,6,9a-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[8,7-b]furan-2,9-dione
CID 12115381
[(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
(3S,3aS,6R,6aR,9aR,9bR)-6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 162846364

Frequently Asked Questions

What is the IUPAC name of (1R,6S,7S,11S,12R)-6-acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione?
The IUPAC name of (1R,6S,7S,11S,12R)-6-acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione (CID 11781425) is (1R,6S,7S,11S,12R)-6-acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione.
What is the SMILES notation for (1R,6S,7S,11S,12R)-6-acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione?
The canonical SMILES for (1R,6S,7S,11S,12R)-6-acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione is CC(=O)[C@@]1(C)COC(=O)C[C@]23CC(=O)O[C@@]21C[C@@H](O)[C@H]3C.
What is the InChIKey of (1R,6S,7S,11S,12R)-6-acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione?
The InChIKey is IZVMWKVZZREEBH-KJSNTGEHSA-N. The full InChI is InChI=1S/C15H20O6/c1-8-10(17)4-15-13(3,9(2)16)7-20-11(18)5-14(8,15)6-12(19)21-15/h8,10,17H,4-7H2,1-3H3/t8-,10-,13-,14-,15-/m1/s1.
What are the key properties of (1R,6S,7S,11S,12R)-6-acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione?
(1R,6S,7S,11S,12R)-6-acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione has a molecular weight of 296.32 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7S,11S,12R)-6-acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione is sourced from PubChem (CID 11781425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).