[(3aS,4R,5S,7R,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] acetate

C12H20O5 — CID 169294456

IUPAC[(3aS,4R,5S,7R,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C12H20O5/c1-6-5-8(15-7(2)13)9(14)11-10(6)16-12(3,4)17-11/h6,8-11,14H,5H2,1-4H3/t6-,8+,9-,10-,11+/m1/s1
InChIKeyXNTAWACREVEXRT-OFPNECHXSA-N
MW244.29 g/mol
LogP0.84
Rot. Bonds1

About [(3aS,4R,5S,7R,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] acetate

[(3aS,4R,5S,7R,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] acetate (PubChem CID 169294456) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is [(3aS,4R,5S,7R,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,5S,7R,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] acetate
PubChem CID169294456
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name[(3aS,4R,5S,7R,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C12H20O5/c1-6-5-8(15-7(2)13)9(14)11-10(6)16-12(3,4)17-11/h6,8-11,14H,5H2,1-4H3/t6-,8+,9-,10-,11+/m1/s1
InChIKeyXNTAWACREVEXRT-OFPNECHXSA-N
XLogP0.84
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,4R,5S,7R,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] acetate with MolForge

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Related Compounds

[(1R,2S,6S,7S,8R,9R)-8-hydroxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 101244227
[(1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] acetate
CID 10422539
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
1-[(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanone
CID 59059709
[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate
CID 170294536
[(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate
CID 102213375
[(1S,2R,6R,9S,10S)-4,4,12,12-tetramethyl-3,5,7,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-9-yl] acetate
CID 101127716
[(3aR,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
CID 58076536
[(2R,3R,4S,6R)-3-acetyloxy-6-hydroxy-2-methyloxan-4-yl] acetate
CID 156614307
[(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 44573194
[(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate
CID 91752707
[(1R,2S,6S,7S,8R,9R)-8-hydroxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] 3-methylbut-2-enoate
CID 154793140

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5S,7R,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] acetate?
The IUPAC name of [(3aS,4R,5S,7R,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] acetate (CID 169294456) is [(3aS,4R,5S,7R,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] acetate.
What is the SMILES notation for [(3aS,4R,5S,7R,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] acetate?
The canonical SMILES for [(3aS,4R,5S,7R,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] acetate is CC(=O)O[C@H]1C[C@@H](C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1O.
What is the InChIKey of [(3aS,4R,5S,7R,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] acetate?
The InChIKey is XNTAWACREVEXRT-OFPNECHXSA-N. The full InChI is InChI=1S/C12H20O5/c1-6-5-8(15-7(2)13)9(14)11-10(6)16-12(3,4)17-11/h6,8-11,14H,5H2,1-4H3/t6-,8+,9-,10-,11+/m1/s1.
What are the key properties of [(3aS,4R,5S,7R,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] acetate?
[(3aS,4R,5S,7R,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] acetate has a molecular weight of 244.29 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5S,7R,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] acetate is sourced from PubChem (CID 169294456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).