(1S,2R,6R,8S,9S)-4,4-dimethyl-9-prop-2-enoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

C12H16O6 — CID 10999663

IUPAC(1S,2R,6R,8S,9S)-4,4-dimethyl-9-prop-2-enoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESC=CCO[C@@H]1C(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]21
InChIInChI=1S/C12H16O6/c1-4-5-14-8-6-7(15-10(8)13)9-11(16-6)18-12(2,3)17-9/h4,6-9,11H,1,5H2,2-3H3/t6-,7-,8-,9+,11+/m0/s1
InChIKeyUDIVOIKURXEERV-HTFKAIDBSA-N
MW256.25 g/mol
LogP0.36
Rot. Bonds3

About (1S,2R,6R,8S,9S)-4,4-dimethyl-9-prop-2-enoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

(1S,2R,6R,8S,9S)-4,4-dimethyl-9-prop-2-enoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (PubChem CID 10999663) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is (1S,2R,6R,8S,9S)-4,4-dimethyl-9-prop-2-enoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.

Molecular Properties

Compound Name(1S,2R,6R,8S,9S)-4,4-dimethyl-9-prop-2-enoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
PubChem CID10999663
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name(1S,2R,6R,8S,9S)-4,4-dimethyl-9-prop-2-enoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESC=CCO[C@@H]1C(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]21
InChIInChI=1S/C12H16O6/c1-4-5-14-8-6-7(15-10(8)13)9-11(16-6)18-12(2,3)17-9/h4,6-9,11H,1,5H2,2-3H3/t6-,7-,8-,9+,11+/m0/s1
InChIKeyUDIVOIKURXEERV-HTFKAIDBSA-N
XLogP0.36
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,6R,8S,9S)-4,4-dimethyl-9-prop-2-enoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one with MolForge

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Related Compounds

(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enoxyoxolane-2,4-dione
CID 91422062
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl prop-2-enyl carbonate
CID 131844441
Hexofuranuronic acid, 1,2-O-(1-methylethylidene)-, I(3)-lactone, 5-(2-methyl-2-propenoate)
CID 25242205
[(1S,2S,6S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate
CID 57549646
[2-[(4,4-Dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58040837
[(1S,2R,6R,8S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate
CID 58363791
(4,4-Dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylpropanoate
CID 58705048
(4,4-Dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) acetate
CID 58871500
(4,4-Dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,3-dimethylbut-2-enoate
CID 59172687
[(1S,2S,6R)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate
CID 59189173
(10-Oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl) 2-methylprop-2-enoate
CID 59371095
(4,4-Dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) prop-2-enoate
CID 59711393

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,9S)-4,4-dimethyl-9-prop-2-enoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The IUPAC name of (1S,2R,6R,8S,9S)-4,4-dimethyl-9-prop-2-enoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (CID 10999663) is (1S,2R,6R,8S,9S)-4,4-dimethyl-9-prop-2-enoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.
What is the SMILES notation for (1S,2R,6R,8S,9S)-4,4-dimethyl-9-prop-2-enoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The canonical SMILES for (1S,2R,6R,8S,9S)-4,4-dimethyl-9-prop-2-enoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is C=CCO[C@@H]1C(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]21.
What is the InChIKey of (1S,2R,6R,8S,9S)-4,4-dimethyl-9-prop-2-enoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The InChIKey is UDIVOIKURXEERV-HTFKAIDBSA-N. The full InChI is InChI=1S/C12H16O6/c1-4-5-14-8-6-7(15-10(8)13)9-11(16-6)18-12(2,3)17-9/h4,6-9,11H,1,5H2,2-3H3/t6-,7-,8-,9+,11+/m0/s1.
What are the key properties of (1S,2R,6R,8S,9S)-4,4-dimethyl-9-prop-2-enoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
(1S,2R,6R,8S,9S)-4,4-dimethyl-9-prop-2-enoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one has a molecular weight of 256.25 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S,9S)-4,4-dimethyl-9-prop-2-enoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is sourced from PubChem (CID 10999663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).