[(3aR,5S,6S,7R,7aR)-7-acetyloxy-2,5-dimethyl-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]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate

C24H36O13 — CID 23267035

IUPAC[(3aR,5S,6S,7R,7aR)-7-acetyloxy-2,5-dimethyl-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]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H]2OC(C)(OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)O[C@@H]21
InChIInChI=1S/C24H36O13/c1-10-14(29-11(2)25)16(30-12(3)26)18-20(28-10)37-24(8,35-18)27-9-13-15-17(33-22(4,5)32-15)19-21(31-13)36-23(6,7)34-19/h10,13-21H,9H2,1-8H3/t10-,13+,14-,15-,16+,17-,18+,19+,20+,21+,24?/m0/s1
InChIKeyHEGZJFIKILHLJI-LUNQXXRNSA-N
MW532.54 g/mol
LogP1.10
Rot. Bonds5

About [(3aR,5S,6S,7R,7aR)-7-acetyloxy-2,5-dimethyl-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]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate

[(3aR,5S,6S,7R,7aR)-7-acetyloxy-2,5-dimethyl-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]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate (PubChem CID 23267035) has the molecular formula C24H36O13 and a molecular weight of 532.54 g/mol. Its IUPAC name is [(3aR,5S,6S,7R,7aR)-7-acetyloxy-2,5-dimethyl-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]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate.

Molecular Properties

Compound Name[(3aR,5S,6S,7R,7aR)-7-acetyloxy-2,5-dimethyl-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]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
PubChem CID23267035
Molecular FormulaC24H36O13
Molecular Weight532.54 g/mol
Exact Mass532.22
IUPAC Name[(3aR,5S,6S,7R,7aR)-7-acetyloxy-2,5-dimethyl-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]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H]2OC(C)(OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)O[C@@H]21
InChIInChI=1S/C24H36O13/c1-10-14(29-11(2)25)16(30-12(3)26)18-20(28-10)37-24(8,35-18)27-9-13-15-17(33-22(4,5)32-15)19-21(31-13)36-23(6,7)34-19/h10,13-21H,9H2,1-8H3/t10-,13+,14-,15-,16+,17-,18+,19+,20+,21+,24?/m0/s1
InChIKeyHEGZJFIKILHLJI-LUNQXXRNSA-N
XLogP1.10
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze [(3aR,5S,6S,7R,7aR)-7-acetyloxy-2,5-dimethyl-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]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate with MolForge

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Related Compounds

[(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
[3,4-diacetyloxy-6-[(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 14332295
[(2R,3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-ethoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 97302399
[(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
[(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
[(3aS,5R,6R,7S,7aS)-2-[[(3aS,5R,6R,7S,7aS)-7-[[(3aS,5R,6R,7S,7aS)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-6-acetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methoxy]-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 10898272
CID 171369908
CID 171369908
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethylsulfanyl]oxan-2-yl]methyl acetate
CID 101476063
[(3R,6R)-4,5-diacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 134972278
[(5R,6S,7S,7aR)-6,7-diacetyloxy-2-methyl-2-(2-methylpropoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 134936701
[(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-methyl-2-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102031520
[(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

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,7R,7aR)-7-acetyloxy-2,5-dimethyl-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]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?
The IUPAC name of [(3aR,5S,6S,7R,7aR)-7-acetyloxy-2,5-dimethyl-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]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate (CID 23267035) is [(3aR,5S,6S,7R,7aR)-7-acetyloxy-2,5-dimethyl-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]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate.
What is the SMILES notation for [(3aR,5S,6S,7R,7aR)-7-acetyloxy-2,5-dimethyl-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]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?
The canonical SMILES for [(3aR,5S,6S,7R,7aR)-7-acetyloxy-2,5-dimethyl-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]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H]2OC(C)(OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)O[C@@H]21.
What is the InChIKey of [(3aR,5S,6S,7R,7aR)-7-acetyloxy-2,5-dimethyl-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]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?
The InChIKey is HEGZJFIKILHLJI-LUNQXXRNSA-N. The full InChI is InChI=1S/C24H36O13/c1-10-14(29-11(2)25)16(30-12(3)26)18-20(28-10)37-24(8,35-18)27-9-13-15-17(33-22(4,5)32-15)19-21(31-13)36-23(6,7)34-19/h10,13-21H,9H2,1-8H3/t10-,13+,14-,15-,16+,17-,18+,19+,20+,21+,24?/m0/s1.
What are the key properties of [(3aR,5S,6S,7R,7aR)-7-acetyloxy-2,5-dimethyl-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]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?
[(3aR,5S,6S,7R,7aR)-7-acetyloxy-2,5-dimethyl-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]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate has a molecular weight of 532.54 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,7R,7aR)-7-acetyloxy-2,5-dimethyl-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]methoxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate is sourced from PubChem (CID 23267035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).