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

C30H51BrO7 — CID 162955825

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

(2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[(2S,5S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol (PubChem CID 162955825) has the molecular formula C30H51BrO7 and a molecular weight of 603.64 g/mol. Its IUPAC name is (2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[(2S,5S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol.

Molecular Properties

• Compound Name: (2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[(2S,5S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol
• PubChem CID: 162955825
• Molecular Formula: C30H51BrO7
• Molecular Weight: 603.64 g/mol
• Exact Mass: 602.28
• IUPAC Name: (2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[(2S,5S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol
• SMILES: CC(C)(O)[C@H]1CC[C@@](C)([C@@H]2CC[C@@](C)([C@H]3CC[C@H]4O[C@@H]([C@@]5(C)OC(C)(C)[C@H](Br)C[C@@H]5O)CC[C@]4(C)O3)O2)O1
• InChI: InChI=1S/C30H51BrO7/c1-25(2,33)20-11-14-29(7,35-20)23-12-15-28(6,37-23)22-10-9-21-27(5,36-22)16-13-24(34-21)30(8)19(32)17-18(31)26(3,4)38-30/h18-24,32-33H,9-17H2,1-8H3/t18-,19+,20-,21-,22-,23+,24-,27+,28+,29+,30+/m1/s1
• InChIKey: HYDWCEOUTOROAM-PTXUCYLASA-N
• XLogP: 5.20
• TPSA: 86.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.64
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[(2S,5S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol?

The IUPAC name of (2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[(2S,5S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol (CID 162955825) is (2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[(2S,5S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol.

What is the SMILES notation for (2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[(2S,5S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol?

The canonical SMILES for (2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[(2S,5S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol is CC(C)(O)[C@H]1CC[C@@](C)([C@@H]2CC[C@@](C)([C@H]3CC[C@H]4O[C@@H]([C@@]5(C)OC(C)(C)[C@H](Br)C[C@@H]5O)CC[C@]4(C)O3)O2)O1.

What is the InChIKey of (2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[(2S,5S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol?

The InChIKey is HYDWCEOUTOROAM-PTXUCYLASA-N. The full InChI is InChI=1S/C30H51BrO7/c1-25(2,33)20-11-14-29(7,35-20)23-12-15-28(6,37-23)22-10-9-21-27(5,36-22)16-13-24(34-21)30(8)19(32)17-18(31)26(3,4)38-30/h18-24,32-33H,9-17H2,1-8H3/t18-,19+,20-,21-,22-,23+,24-,27+,28+,29+,30+/m1/s1.

What are the key properties of (2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[(2S,5S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol?

(2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[(2S,5S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol has a molecular weight of 603.64 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[(2S,5S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol is sourced from PubChem (CID 162955825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).