2-[(5R)-5-[(4S)-4-[(2R,6R,8aR)-2-(5-bromo-2,6,6-trimethyloxan-2-yl)-2,4a,8a-trimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate

C34H59BrO8 — CID 163195676

IUPAC2-[(5R)-5-[(4S)-4-[(2R,6R,8aR)-2-(5-bromo-2,6,6-trimethyloxan-2-yl)-2,4a,8a-trimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CC[C@](C)(C(O)CC[C@](C)(O)[C@H]2CC[C@@]3(C)O[C@@](C)(C4(C)CCC(Br)C(C)(C)O4)CCC3(C)O2)O1
InChIInChI=1S/C34H59BrO8/c1-22(36)39-28(4,5)25-14-17-30(7,40-25)24(37)13-16-29(6,38)26-15-19-32(9)31(8,41-26)20-21-34(11,43-32)33(10)18-12-23(35)27(2,3)42-33/h23-26,37-38H,12-21H2,1-11H3/t23?,24?,25?,26-,29+,30-,31?,32-,33?,34-/m1/s1
InChIKeyZJDKFQNUQSMXHN-FSRVQBQGSA-N
MW675.74 g/mol
LogP6.53
Rot. Bonds8

About 2-[(5R)-5-[(4S)-4-[(2R,6R,8aR)-2-(5-bromo-2,6,6-trimethyloxan-2-yl)-2,4a,8a-trimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate

2-[(5R)-5-[(4S)-4-[(2R,6R,8aR)-2-(5-bromo-2,6,6-trimethyloxan-2-yl)-2,4a,8a-trimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate (PubChem CID 163195676) has the molecular formula C34H59BrO8 and a molecular weight of 675.74 g/mol. Its IUPAC name is 2-[(5R)-5-[(4S)-4-[(2R,6R,8aR)-2-(5-bromo-2,6,6-trimethyloxan-2-yl)-2,4a,8a-trimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[(5R)-5-[(4S)-4-[(2R,6R,8aR)-2-(5-bromo-2,6,6-trimethyloxan-2-yl)-2,4a,8a-trimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate
PubChem CID163195676
Molecular FormulaC34H59BrO8
Molecular Weight675.74 g/mol
Exact Mass674.34
IUPAC Name2-[(5R)-5-[(4S)-4-[(2R,6R,8aR)-2-(5-bromo-2,6,6-trimethyloxan-2-yl)-2,4a,8a-trimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CC[C@](C)(C(O)CC[C@](C)(O)[C@H]2CC[C@@]3(C)O[C@@](C)(C4(C)CCC(Br)C(C)(C)O4)CCC3(C)O2)O1
InChIInChI=1S/C34H59BrO8/c1-22(36)39-28(4,5)25-14-17-30(7,40-25)24(37)13-16-29(6,38)26-15-19-32(9)31(8,41-26)20-21-34(11,43-32)33(10)18-12-23(35)27(2,3)42-33/h23-26,37-38H,12-21H2,1-11H3/t23?,24?,25?,26-,29+,30-,31?,32-,33?,34-/m1/s1
InChIKeyZJDKFQNUQSMXHN-FSRVQBQGSA-N
XLogP6.53
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.74
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(5R)-5-[(4S)-4-[(2R,6R,8aR)-2-(5-bromo-2,6,6-trimethyloxan-2-yl)-2,4a,8a-trimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-5-[(4S)-4-[(2R,6R,8aR)-2-(5-bromo-2,6,6-trimethyloxan-2-yl)-2,4a,8a-trimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate?
The IUPAC name of 2-[(5R)-5-[(4S)-4-[(2R,6R,8aR)-2-(5-bromo-2,6,6-trimethyloxan-2-yl)-2,4a,8a-trimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate (CID 163195676) is 2-[(5R)-5-[(4S)-4-[(2R,6R,8aR)-2-(5-bromo-2,6,6-trimethyloxan-2-yl)-2,4a,8a-trimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate.
What is the SMILES notation for 2-[(5R)-5-[(4S)-4-[(2R,6R,8aR)-2-(5-bromo-2,6,6-trimethyloxan-2-yl)-2,4a,8a-trimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate?
The canonical SMILES for 2-[(5R)-5-[(4S)-4-[(2R,6R,8aR)-2-(5-bromo-2,6,6-trimethyloxan-2-yl)-2,4a,8a-trimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate is CC(=O)OC(C)(C)C1CC[C@](C)(C(O)CC[C@](C)(O)[C@H]2CC[C@@]3(C)O[C@@](C)(C4(C)CCC(Br)C(C)(C)O4)CCC3(C)O2)O1.
What is the InChIKey of 2-[(5R)-5-[(4S)-4-[(2R,6R,8aR)-2-(5-bromo-2,6,6-trimethyloxan-2-yl)-2,4a,8a-trimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate?
The InChIKey is ZJDKFQNUQSMXHN-FSRVQBQGSA-N. The full InChI is InChI=1S/C34H59BrO8/c1-22(36)39-28(4,5)25-14-17-30(7,40-25)24(37)13-16-29(6,38)26-15-19-32(9)31(8,41-26)20-21-34(11,43-32)33(10)18-12-23(35)27(2,3)42-33/h23-26,37-38H,12-21H2,1-11H3/t23?,24?,25?,26-,29+,30-,31?,32-,33?,34-/m1/s1.
What are the key properties of 2-[(5R)-5-[(4S)-4-[(2R,6R,8aR)-2-(5-bromo-2,6,6-trimethyloxan-2-yl)-2,4a,8a-trimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate?
2-[(5R)-5-[(4S)-4-[(2R,6R,8aR)-2-(5-bromo-2,6,6-trimethyloxan-2-yl)-2,4a,8a-trimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate has a molecular weight of 675.74 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-5-[(4S)-4-[(2R,6R,8aR)-2-(5-bromo-2,6,6-trimethyloxan-2-yl)-2,4a,8a-trimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate is sourced from PubChem (CID 163195676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).