[(3aR,4S,6aR)-6-[(1R)-1-acetyloxy-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate

C24H36O12 — CID 11730978

IUPAC[(3aR,4S,6aR)-6-[(1R)-1-acetyloxy-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
SMILESCC(=O)O[C@@H]1OC([C@@H](C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)OC(C)=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C24H36O12/c1-10(25)27-12(14-16-18(34-23(5,6)32-16)20(30-14)28-11(2)26)9-13-15-17(33-22(3,4)31-15)19-21(29-13)36-24(7,8)35-19/h12-21H,9H2,1-8H3/t12-,13-,14?,15+,16-,17+,18-,19-,20-,21-/m1/s1
InChIKeyJQBHPRBHWJQJEV-FGCXTPMXSA-N
MW516.54 g/mol
LogP1.51
Rot. Bonds5

About [(3aR,4S,6aR)-6-[(1R)-1-acetyloxy-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate

[(3aR,4S,6aR)-6-[(1R)-1-acetyloxy-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate (PubChem CID 11730978) has the molecular formula C24H36O12 and a molecular weight of 516.54 g/mol. Its IUPAC name is [(3aR,4S,6aR)-6-[(1R)-1-acetyloxy-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4S,6aR)-6-[(1R)-1-acetyloxy-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
PubChem CID11730978
Molecular FormulaC24H36O12
Molecular Weight516.54 g/mol
Exact Mass516.22
IUPAC Name[(3aR,4S,6aR)-6-[(1R)-1-acetyloxy-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
SMILESCC(=O)O[C@@H]1OC([C@@H](C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)OC(C)=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C24H36O12/c1-10(25)27-12(14-16-18(34-23(5,6)32-16)20(30-14)28-11(2)26)9-13-15-17(33-22(3,4)31-15)19-21(29-13)36-24(7,8)35-19/h12-21H,9H2,1-8H3/t12-,13-,14?,15+,16-,17+,18-,19-,20-,21-/m1/s1
InChIKeyJQBHPRBHWJQJEV-FGCXTPMXSA-N
XLogP1.51
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [(3aR,4S,6aR)-6-[(1R)-1-acetyloxy-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate with MolForge

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Related Compounds

[(2S)-2-[(3aS,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetyloxyethyl] acetate
CID 23659756
[(3aR,5S,6S,6aR)-5-[(1S)-2-[[(2S)-2-[(3aR,5S,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl]disulfanyl]-1-acetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 10651711
propan-2-yl (2R)-2-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
CID 11291362
[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 131705481
CID 101115473
CID 101115473
[(6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 70880346
[(3aS,5R,6S,6aS)-5-[(1R)-1-acetyloxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 41154415
[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol;[(2R,3R,4R,5S)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 161274867
[(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate
CID 134972340
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]oxan-2-yl]methyl acetate
CID 23246868
S-[[(1R,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] ethanethioate
CID 101383773
[(3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102508097

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aR)-6-[(1R)-1-acetyloxy-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate?
The IUPAC name of [(3aR,4S,6aR)-6-[(1R)-1-acetyloxy-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate (CID 11730978) is [(3aR,4S,6aR)-6-[(1R)-1-acetyloxy-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate.
What is the SMILES notation for [(3aR,4S,6aR)-6-[(1R)-1-acetyloxy-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate?
The canonical SMILES for [(3aR,4S,6aR)-6-[(1R)-1-acetyloxy-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate is CC(=O)O[C@@H]1OC([C@@H](C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)OC(C)=O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of [(3aR,4S,6aR)-6-[(1R)-1-acetyloxy-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate?
The InChIKey is JQBHPRBHWJQJEV-FGCXTPMXSA-N. The full InChI is InChI=1S/C24H36O12/c1-10(25)27-12(14-16-18(34-23(5,6)32-16)20(30-14)28-11(2)26)9-13-15-17(33-22(3,4)31-15)19-21(29-13)36-24(7,8)35-19/h12-21H,9H2,1-8H3/t12-,13-,14?,15+,16-,17+,18-,19-,20-,21-/m1/s1.
What are the key properties of [(3aR,4S,6aR)-6-[(1R)-1-acetyloxy-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate?
[(3aR,4S,6aR)-6-[(1R)-1-acetyloxy-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate has a molecular weight of 516.54 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aR)-6-[(1R)-1-acetyloxy-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate is sourced from PubChem (CID 11730978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).