(1S,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-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]-1-[(2R,4S,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol

C30H53BrO8 — CID 24763919

About (1S,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-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]-1-[(2R,4S,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol

(1S,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-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]-1-[(2R,4S,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol (PubChem CID 24763919) has the molecular formula C30H53BrO8 and a molecular weight of 621.65 g/mol. Its IUPAC name is (1S,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-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]-1-[(2R,4S,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol.

Molecular Properties

• Compound Name: (1S,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-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]-1-[(2R,4S,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol
• PubChem CID: 24763919
• Molecular Formula: C30H53BrO8
• Molecular Weight: 621.65 g/mol
• Exact Mass: 620.29
• IUPAC Name: (1S,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-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]-1-[(2R,4S,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol
• SMILES: CC(C)(O)[C@@H]1O[C@@](C)([C@@H](O)CC[C@](C)(O)[C@H]2CC[C@H]3O[C@@H]([C@]4(C)CC[C@@H](Br)C(C)(C)O4)CC[C@]3(C)O2)C[C@@H]1O
• InChI: InChI=1S/C30H53BrO8/c1-25(2,34)24-18(32)17-30(8,38-24)20(33)12-14-27(5,35)21-9-10-22-28(6,37-21)16-13-23(36-22)29(7)15-11-19(31)26(3,4)39-29/h18-24,32-35H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23+,24+,27-,28-,29-,30+/m0/s1
• InChIKey: WMQSTAGWZIVTEI-UMPSJSFSSA-N
• XLogP: 4.15
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.65
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-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]-1-[(2R,4S,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol?

The IUPAC name of (1S,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-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]-1-[(2R,4S,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol (CID 24763919) is (1S,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-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]-1-[(2R,4S,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol.

What is the SMILES notation for (1S,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-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]-1-[(2R,4S,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol?

The canonical SMILES for (1S,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-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]-1-[(2R,4S,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol is CC(C)(O)[C@@H]1O[C@@](C)([C@@H](O)CC[C@](C)(O)[C@H]2CC[C@H]3O[C@@H]([C@]4(C)CC[C@@H](Br)C(C)(C)O4)CC[C@]3(C)O2)C[C@@H]1O.

What is the InChIKey of (1S,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-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]-1-[(2R,4S,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol?

The InChIKey is WMQSTAGWZIVTEI-UMPSJSFSSA-N. The full InChI is InChI=1S/C30H53BrO8/c1-25(2,34)24-18(32)17-30(8,38-24)20(33)12-14-27(5,35)21-9-10-22-28(6,37-21)16-13-23(36-22)29(7)15-11-19(31)26(3,4)39-29/h18-24,32-35H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23+,24+,27-,28-,29-,30+/m0/s1.

What are the key properties of (1S,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-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]-1-[(2R,4S,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol?

(1S,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-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]-1-[(2R,4S,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol has a molecular weight of 621.65 g/mol, XLogP of 4.15, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-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]-1-[(2R,4S,5R)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol is sourced from PubChem (CID 24763919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).