[(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] acetate

C32H55BrO8 — CID 162861146

IUPAC[(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] acetate
SMILESCC(=O)O[C@H](CC[C@](C)(O)C1CC[C@@H]2O[C@H]([C@@]3(C)CCC(Br)C(C)(C)O3)CC[C@@]2(C)O1)[C@@]1(C)CC[C@H](C(C)(C)O)O1
InChIInChI=1S/C32H55BrO8/c1-20(34)37-25(31(8)18-14-22(39-31)27(2,3)35)13-16-29(6,36)23-10-11-24-30(7,40-23)19-15-26(38-24)32(9)17-12-21(33)28(4,5)41-32/h21-26,35-36H,10-19H2,1-9H3/t21?,22-,23?,24+,25-,26+,29+,30-,31-,32-/m1/s1
InChIKeyIXKSFJQVWRDNPC-GOMKVAPCSA-N
MW647.69 g/mol
LogP5.75
Rot. Bonds8

About [(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] acetate

[(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] acetate (PubChem CID 162861146) has the molecular formula C32H55BrO8 and a molecular weight of 647.69 g/mol. Its IUPAC name is [(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] acetate.

Molecular Properties

Compound Name[(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] acetate
PubChem CID162861146
Molecular FormulaC32H55BrO8
Molecular Weight647.69 g/mol
Exact Mass646.31
IUPAC Name[(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] acetate
SMILESCC(=O)O[C@H](CC[C@](C)(O)C1CC[C@@H]2O[C@H]([C@@]3(C)CCC(Br)C(C)(C)O3)CC[C@@]2(C)O1)[C@@]1(C)CC[C@H](C(C)(C)O)O1
InChIInChI=1S/C32H55BrO8/c1-20(34)37-25(31(8)18-14-22(39-31)27(2,3)35)13-16-29(6,36)23-10-11-24-30(7,40-23)19-15-26(38-24)32(9)17-12-21(33)28(4,5)41-32/h21-26,35-36H,10-19H2,1-9H3/t21?,22-,23?,24+,25-,26+,29+,30-,31-,32-/m1/s1
InChIKeyIXKSFJQVWRDNPC-GOMKVAPCSA-N
XLogP5.75
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.69
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] acetate?
The IUPAC name of [(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] acetate (CID 162861146) is [(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] acetate.
What is the SMILES notation for [(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] acetate?
The canonical SMILES for [(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] acetate is CC(=O)O[C@H](CC[C@](C)(O)C1CC[C@@H]2O[C@H]([C@@]3(C)CCC(Br)C(C)(C)O3)CC[C@@]2(C)O1)[C@@]1(C)CC[C@H](C(C)(C)O)O1.
What is the InChIKey of [(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] acetate?
The InChIKey is IXKSFJQVWRDNPC-GOMKVAPCSA-N. The full InChI is InChI=1S/C32H55BrO8/c1-20(34)37-25(31(8)18-14-22(39-31)27(2,3)35)13-16-29(6,36)23-10-11-24-30(7,40-23)19-15-26(38-24)32(9)17-12-21(33)28(4,5)41-32/h21-26,35-36H,10-19H2,1-9H3/t21?,22-,23?,24+,25-,26+,29+,30-,31-,32-/m1/s1.
What are the key properties of [(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] acetate?
[(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] acetate has a molecular weight of 647.69 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] acetate is sourced from PubChem (CID 162861146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).