(2S,3R,6S)-6-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(4R,7R)-7-hydroxy-7-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylheptyl]-3-methyloxan-3-ol

C30H55BrO6 — CID 162940096

IUPAC(2S,3R,6S)-6-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(4R,7R)-7-hydroxy-7-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylheptyl]-3-methyloxan-3-ol
SMILESC[C@H](CCC[C@@H]1O[C@H]([C@@]2(C)CC[C@H](Br)C(C)(C)O2)CC[C@@]1(C)O)CC[C@@H](O)[C@]1(C)CC[C@@H](C(C)(C)O)O1
InChIInChI=1S/C30H55BrO6/c1-20(12-13-22(32)29(7)19-16-23(36-29)26(2,3)33)10-9-11-24-28(6,34)17-15-25(35-24)30(8)18-14-21(31)27(4,5)37-30/h20-25,32-34H,9-19H2,1-8H3/t20-,21+,22-,23+,24+,25+,28-,29+,30-/m1/s1
InChIKeyQWXKUMIUBUIBJK-BSNNYGHRSA-N
MW591.67 g/mol
LogP6.05
Rot. Bonds10

About (2S,3R,6S)-6-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(4R,7R)-7-hydroxy-7-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylheptyl]-3-methyloxan-3-ol

(2S,3R,6S)-6-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(4R,7R)-7-hydroxy-7-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylheptyl]-3-methyloxan-3-ol (PubChem CID 162940096) has the molecular formula C30H55BrO6 and a molecular weight of 591.67 g/mol. Its IUPAC name is (2S,3R,6S)-6-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(4R,7R)-7-hydroxy-7-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylheptyl]-3-methyloxan-3-ol.

Molecular Properties

Compound Name(2S,3R,6S)-6-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(4R,7R)-7-hydroxy-7-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylheptyl]-3-methyloxan-3-ol
PubChem CID162940096
Molecular FormulaC30H55BrO6
Molecular Weight591.67 g/mol
Exact Mass590.32
IUPAC Name(2S,3R,6S)-6-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(4R,7R)-7-hydroxy-7-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylheptyl]-3-methyloxan-3-ol
SMILESC[C@H](CCC[C@@H]1O[C@H]([C@@]2(C)CC[C@H](Br)C(C)(C)O2)CC[C@@]1(C)O)CC[C@@H](O)[C@]1(C)CC[C@@H](C(C)(C)O)O1
InChIInChI=1S/C30H55BrO6/c1-20(12-13-22(32)29(7)19-16-23(36-29)26(2,3)33)10-9-11-24-28(6,34)17-15-25(35-24)30(8)18-14-21(31)27(4,5)37-30/h20-25,32-34H,9-19H2,1-8H3/t20-,21+,22-,23+,24+,25+,28-,29+,30-/m1/s1
InChIKeyQWXKUMIUBUIBJK-BSNNYGHRSA-N
XLogP6.05
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,6S)-6-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(4R,7R)-7-hydroxy-7-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylheptyl]-3-methyloxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-6-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(4R,7R)-7-hydroxy-7-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylheptyl]-3-methyloxan-3-ol?
The IUPAC name of (2S,3R,6S)-6-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(4R,7R)-7-hydroxy-7-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylheptyl]-3-methyloxan-3-ol (CID 162940096) is (2S,3R,6S)-6-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(4R,7R)-7-hydroxy-7-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylheptyl]-3-methyloxan-3-ol.
What is the SMILES notation for (2S,3R,6S)-6-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(4R,7R)-7-hydroxy-7-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylheptyl]-3-methyloxan-3-ol?
The canonical SMILES for (2S,3R,6S)-6-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(4R,7R)-7-hydroxy-7-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylheptyl]-3-methyloxan-3-ol is C[C@H](CCC[C@@H]1O[C@H]([C@@]2(C)CC[C@H](Br)C(C)(C)O2)CC[C@@]1(C)O)CC[C@@H](O)[C@]1(C)CC[C@@H](C(C)(C)O)O1.
What is the InChIKey of (2S,3R,6S)-6-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(4R,7R)-7-hydroxy-7-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylheptyl]-3-methyloxan-3-ol?
The InChIKey is QWXKUMIUBUIBJK-BSNNYGHRSA-N. The full InChI is InChI=1S/C30H55BrO6/c1-20(12-13-22(32)29(7)19-16-23(36-29)26(2,3)33)10-9-11-24-28(6,34)17-15-25(35-24)30(8)18-14-21(31)27(4,5)37-30/h20-25,32-34H,9-19H2,1-8H3/t20-,21+,22-,23+,24+,25+,28-,29+,30-/m1/s1.
What are the key properties of (2S,3R,6S)-6-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(4R,7R)-7-hydroxy-7-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylheptyl]-3-methyloxan-3-ol?
(2S,3R,6S)-6-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(4R,7R)-7-hydroxy-7-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylheptyl]-3-methyloxan-3-ol has a molecular weight of 591.67 g/mol, XLogP of 6.05, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-6-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-2-[(4R,7R)-7-hydroxy-7-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylheptyl]-3-methyloxan-3-ol is sourced from PubChem (CID 162940096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).