(1R,3S,7S,9S)-11,11-dimethyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one

C11H16O5 — CID 101048529

IUPAC(1R,3S,7S,9S)-11,11-dimethyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one
SMILESCC1(C)OC[C@H]2O[C@H]3CC(=O)O[C@H]3C[C@@H]2O1
InChIInChI=1S/C11H16O5/c1-11(2)13-5-9-8(16-11)3-6-7(14-9)4-10(12)15-6/h6-9H,3-5H2,1-2H3/t6-,7-,8-,9+/m0/s1
InChIKeyCOMSSBQWZVHPOX-XSPKLOCKSA-N
MW228.24 g/mol
LogP0.61
Rot. Bonds

About (1R,3S,7S,9S)-11,11-dimethyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one

(1R,3S,7S,9S)-11,11-dimethyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one (PubChem CID 101048529) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (1R,3S,7S,9S)-11,11-dimethyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one.

Molecular Properties

Compound Name(1R,3S,7S,9S)-11,11-dimethyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one
PubChem CID101048529
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(1R,3S,7S,9S)-11,11-dimethyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one
SMILESCC1(C)OC[C@H]2O[C@H]3CC(=O)O[C@H]3C[C@@H]2O1
InChIInChI=1S/C11H16O5/c1-11(2)13-5-9-8(16-11)3-6-7(14-9)4-10(12)15-6/h6-9H,3-5H2,1-2H3/t6-,7-,8-,9+/m0/s1
InChIKeyCOMSSBQWZVHPOX-XSPKLOCKSA-N
XLogP0.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,3S,7S,9S)-11,11-dimethyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one with MolForge

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Launch Full Analysis

Related Compounds

(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolan-2-one
CID 71204937
(1S,7R)-4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane
CID 11029957
2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylic acid
CID 142006736
(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 59875119
(3R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 71146583
(4S,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 45039607
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyoxolan-3-one
CID 101124639
[(3R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxooxolan-3-yl] methanesulfonate
CID 22845692
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxy-2H-furan-5-one
CID 54676508
trans-(2S,3R)-3-butyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutan-1-one
CID 101061544
(3aS,6R,6aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 7107167
(6S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 90733947

Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,9S)-11,11-dimethyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one?
The IUPAC name of (1R,3S,7S,9S)-11,11-dimethyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one (CID 101048529) is (1R,3S,7S,9S)-11,11-dimethyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one.
What is the SMILES notation for (1R,3S,7S,9S)-11,11-dimethyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one?
The canonical SMILES for (1R,3S,7S,9S)-11,11-dimethyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one is CC1(C)OC[C@H]2O[C@H]3CC(=O)O[C@H]3C[C@@H]2O1.
What is the InChIKey of (1R,3S,7S,9S)-11,11-dimethyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one?
The InChIKey is COMSSBQWZVHPOX-XSPKLOCKSA-N. The full InChI is InChI=1S/C11H16O5/c1-11(2)13-5-9-8(16-11)3-6-7(14-9)4-10(12)15-6/h6-9H,3-5H2,1-2H3/t6-,7-,8-,9+/m0/s1.
What are the key properties of (1R,3S,7S,9S)-11,11-dimethyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one?
(1R,3S,7S,9S)-11,11-dimethyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one has a molecular weight of 228.24 g/mol, XLogP of 0.61, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,9S)-11,11-dimethyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one is sourced from PubChem (CID 101048529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).