(1R,2S,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one

C13H18O5 — CID 11118605

IUPAC(1R,2S,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one
SMILESCC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3C(=O)C=C[C@@H]2O1
InChIInChI=1S/C13H18O5/c1-12(2)15-8-6-5-7(14)9-11(10(8)17-12)18-13(3,4)16-9/h5-6,8-11H,1-4H3/t8-,9+,10+,11+/m0/s1
InChIKeyJJISMLIHVKKEPT-LNFKQOIKSA-N
MW254.28 g/mol
LogP1.17
Rot. Bonds

About (1R,2S,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one

(1R,2S,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one (PubChem CID 11118605) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (1R,2S,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one.

Molecular Properties

Compound Name(1R,2S,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one
PubChem CID11118605
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(1R,2S,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one
SMILESCC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3C(=O)C=C[C@@H]2O1
InChIInChI=1S/C13H18O5/c1-12(2)15-8-6-5-7(14)9-11(10(8)17-12)18-13(3,4)16-9/h5-6,8-11H,1-4H3/t8-,9+,10+,11+/m0/s1
InChIKeyJJISMLIHVKKEPT-LNFKQOIKSA-N
XLogP1.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2S,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2H-pyran-5-one
CID 431305
(3aR,6aR)-6-(butoxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 68251968
(1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one
CID 10858009
(1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-9-en-8-one
CID 11020529
1-[(4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
CID 11055120
methyl (Z)-3-[(4S,5R)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11781990
(2R,6R)-6-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2H-pyran-5-one
CID 92265754
(2R,6R)-6-[(4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2H-pyran-5-one
CID 92265755
(2R,6R)-6-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2H-pyran-5-one
CID 92265756
(2R,6R)-6-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2H-pyran-5-one
CID 92265757
1-[(4R,5R)-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
CID 102245772
(3'aR,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-one
CID 154793168

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one?
The IUPAC name of (1R,2S,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one (CID 11118605) is (1R,2S,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one.
What is the SMILES notation for (1R,2S,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one?
The canonical SMILES for (1R,2S,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one is CC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3C(=O)C=C[C@@H]2O1.
What is the InChIKey of (1R,2S,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one?
The InChIKey is JJISMLIHVKKEPT-LNFKQOIKSA-N. The full InChI is InChI=1S/C13H18O5/c1-12(2)15-8-6-5-7(14)9-11(10(8)17-12)18-13(3,4)16-9/h5-6,8-11H,1-4H3/t8-,9+,10+,11+/m0/s1.
What are the key properties of (1R,2S,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one?
(1R,2S,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one has a molecular weight of 254.28 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one is sourced from PubChem (CID 11118605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).