(1S,2S,6R,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one

C10H14O4 — CID 638737

IUPAC(1S,2S,6R,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
SMILESCC1(C)O[C@H]2[C@@H]3COC(=O)[C@@H](C3)[C@H]2O1
InChIInChI=1S/C10H14O4/c1-10(2)13-7-5-3-6(8(7)14-10)9(11)12-4-5/h5-8H,3-4H2,1-2H3/t5-,6-,7-,8+/m0/s1
InChIKeyXTHPBGCIJMXYNI-DKXJUACHSA-N
MW198.22 g/mol
LogP0.70
Rot. Bonds

About (1S,2S,6R,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one

(1S,2S,6R,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one (PubChem CID 638737) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1S,2S,6R,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one.

Molecular Properties

Compound Name(1S,2S,6R,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
PubChem CID638737
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1S,2S,6R,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
SMILESCC1(C)O[C@H]2[C@@H]3COC(=O)[C@@H](C3)[C@H]2O1
InChIInChI=1S/C10H14O4/c1-10(2)13-7-5-3-6(8(7)14-10)9(11)12-4-5/h5-8H,3-4H2,1-2H3/t5-,6-,7-,8+/m0/s1
InChIKeyXTHPBGCIJMXYNI-DKXJUACHSA-N
XLogP0.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2S,6R,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one with MolForge

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Launch Full Analysis

Related Compounds

10-Iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one
CID 23563742
(1R,2R,6S,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.4.1.02,6]dodecan-10-one
CID 71603025
(1R,7R)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
CID 134856055
Dimethyl 1,4-dioxaspiro[4.4]nonane-7,9-dicarboxylate
CID 11010180
(1R,2R,6S,7R)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
CID 11138066
4,4-Dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
CID 15585938
2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid
CID 23202100
4,4-Dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one
CID 23563741
ethyl (3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate
CID 25194157
(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid
CID 53915337
(10R)-10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one
CID 59039325
(10S)-10-iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one
CID 59039401

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one?
The IUPAC name of (1S,2S,6R,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one (CID 638737) is (1S,2S,6R,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one.
What is the SMILES notation for (1S,2S,6R,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one?
The canonical SMILES for (1S,2S,6R,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one is CC1(C)O[C@H]2[C@@H]3COC(=O)[C@@H](C3)[C@H]2O1.
What is the InChIKey of (1S,2S,6R,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one?
The InChIKey is XTHPBGCIJMXYNI-DKXJUACHSA-N. The full InChI is InChI=1S/C10H14O4/c1-10(2)13-7-5-3-6(8(7)14-10)9(11)12-4-5/h5-8H,3-4H2,1-2H3/t5-,6-,7-,8+/m0/s1.
What are the key properties of (1S,2S,6R,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one?
(1S,2S,6R,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one has a molecular weight of 198.22 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one is sourced from PubChem (CID 638737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).