(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one

C10H14O5 — CID 72723841

IUPAC(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one
SMILESCC1(C)O[C@H]2O[C@@H]3CCC(=O)O[C@@H]3[C@H]2O1
InChIInChI=1S/C10H14O5/c1-10(2)14-8-7-5(12-9(8)15-10)3-4-6(11)13-7/h5,7-9H,3-4H2,1-2H3/t5-,7+,8-,9-/m1/s1
InChIKeyWEAOBPZHLCVUGU-VCGXYPBASA-N
MW214.22 g/mol
LogP0.57
Rot. Bonds

About (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one

(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one (PubChem CID 72723841) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one.

Molecular Properties

Compound Name(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one
PubChem CID72723841
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one
SMILESCC1(C)O[C@H]2O[C@@H]3CCC(=O)O[C@@H]3[C@H]2O1
InChIInChI=1S/C10H14O5/c1-10(2)14-8-7-5(12-9(8)15-10)3-4-6(11)13-7/h5,7-9H,3-4H2,1-2H3/t5-,7+,8-,9-/m1/s1
InChIKeyWEAOBPZHLCVUGU-VCGXYPBASA-N
XLogP0.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one with MolForge

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Related Compounds

4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butan-2-one
CID 10868517
(5S)-5-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxolan-2-one
CID 134953905
5-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxolan-2-one
CID 166447871
(2R,3aR,7aR)-spiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,5'-oxolane]-2'-one
CID 168334741
7H-1,3-Dioxolo[4,5]furo[3,2-d][1,3]dioxin-8a-acetic acid, 3a,3b,7a,8a-tetrahydro-2,2,5,5-tetramethyl-, ethyl ester
CID 627276
ethyl 3-[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate
CID 25141891
ethyl 3-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate
CID 58058288
10-Methyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one
CID 71274530
methyl 3-[(5S)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate
CID 117711374
Methyl 3-((3AR,5S,6AR)-2,2-dimethyltetrahydrofuro[2,3-D][1,3]dioxol-5-YL)propanoate
CID 117711409
3-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanal
CID 155407502
Methyl 3-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate
CID 167099100

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one?
The IUPAC name of (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one (CID 72723841) is (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one.
What is the SMILES notation for (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one?
The canonical SMILES for (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one is CC1(C)O[C@H]2O[C@@H]3CCC(=O)O[C@@H]3[C@H]2O1.
What is the InChIKey of (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one?
The InChIKey is WEAOBPZHLCVUGU-VCGXYPBASA-N. The full InChI is InChI=1S/C10H14O5/c1-10(2)14-8-7-5(12-9(8)15-10)3-4-6(11)13-7/h5,7-9H,3-4H2,1-2H3/t5-,7+,8-,9-/m1/s1.
What are the key properties of (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one?
(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one has a molecular weight of 214.22 g/mol, XLogP of 0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one is sourced from PubChem (CID 72723841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).