[(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate

C17H30O5 — CID 637196

IUPAC[(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)[C@H](CO)[C@@]2(O)[C@@H]1C(C)(C)C[C@]2(C)CO
InChIInChI=1S/C17H30O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h10,12-14,18-19,21H,6-9H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1
InChIKeyZTCADFMXQOOSBU-GKKOWQTJSA-N
MW314.42 g/mol
LogP1.34
Rot. Bonds3

About [(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate

[(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate (PubChem CID 637196) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is [(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate.

Molecular Properties

Compound Name[(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate
PubChem CID637196
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name[(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)[C@H](CO)[C@@]2(O)[C@@H]1C(C)(C)C[C@]2(C)CO
InChIInChI=1S/C17H30O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h10,12-14,18-19,21H,6-9H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1
InChIKeyZTCADFMXQOOSBU-GKKOWQTJSA-N
XLogP1.34
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate with MolForge

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Related Compounds

[(3aR,4S,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate
CID 10041055
(12-hydroxy-2,2,4,9-tetramethyl-5-oxo-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl) acetate
CID 85289615
[(1R,4R,7S,8S,9R,11S,12S)-12-hydroxy-7-[[(3S)-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2H-inden-4-yl]methoxy]-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate
CID 132525307
[(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate
CID 91752707
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873
[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate
CID 170294536
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1R)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate
CID 102064475
(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
CID 524259
[(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
methyl 2-acetyloxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylate
CID 163064446

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate?
The IUPAC name of [(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate (CID 637196) is [(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate.
What is the SMILES notation for [(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate?
The canonical SMILES for [(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate is CC(=O)O[C@H]1C[C@@H](C)[C@H](CO)[C@@]2(O)[C@@H]1C(C)(C)C[C@]2(C)CO.
What is the InChIKey of [(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate?
The InChIKey is ZTCADFMXQOOSBU-GKKOWQTJSA-N. The full InChI is InChI=1S/C17H30O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h10,12-14,18-19,21H,6-9H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1.
What are the key properties of [(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate?
[(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate has a molecular weight of 314.42 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate is sourced from PubChem (CID 637196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).