(2R,4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one

C30H53BrO10 — CID 53361572

IUPAC(2R,4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one
SMILESCC(C)(O)[C@H]1CC[C@](C)([C@@H](O)CC[C@@](O)(CO)C(=O)[C@H](O)C[C@H]2O[C@@H]([C@]3(C)CC[C@@H](Br)C(C)(C)O3)CC[C@]2(C)O)O1
InChIInChI=1S/C30H53BrO10/c1-25(2,36)21-11-14-28(6,40-21)20(34)9-15-30(38,17-32)24(35)18(33)16-23-27(5,37)12-10-22(39-23)29(7)13-8-19(31)26(3,4)41-29/h18-23,32-34,36-38H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,23-,27+,28-,29+,30-/m1/s1
InChIKeyGBLZVGGKEKPKSR-LXYKAEGHSA-N
MW653.65 g/mol
LogP2.29
Rot. Bonds11

About (2R,4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one

(2R,4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one (PubChem CID 53361572) has the molecular formula C30H53BrO10 and a molecular weight of 653.65 g/mol. Its IUPAC name is (2R,4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one.

Molecular Properties

Compound Name(2R,4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one
PubChem CID53361572
Molecular FormulaC30H53BrO10
Molecular Weight653.65 g/mol
Exact Mass652.28
IUPAC Name(2R,4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one
SMILESCC(C)(O)[C@H]1CC[C@](C)([C@@H](O)CC[C@@](O)(CO)C(=O)[C@H](O)C[C@H]2O[C@@H]([C@]3(C)CC[C@@H](Br)C(C)(C)O3)CC[C@]2(C)O)O1
InChIInChI=1S/C30H53BrO10/c1-25(2,36)21-11-14-28(6,40-21)20(34)9-15-30(38,17-32)24(35)18(33)16-23-27(5,37)12-10-22(39-23)29(7)13-8-19(31)26(3,4)41-29/h18-23,32-34,36-38H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,23-,27+,28-,29+,30-/m1/s1
InChIKeyGBLZVGGKEKPKSR-LXYKAEGHSA-N
XLogP2.29
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.65
LogP ≤ 52.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one with MolForge

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Related Compounds

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CID 155793726
1-[(2R,3R,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-[hydroxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]oxan-2-yl]octan-1-one
CID 91022372
Galactosylgalactosylxylose
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Galactosyl Mannosyl Rhamnose
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Galactosylmannosylgalactose
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3-Galactosyl-glucosyl-galactose
CID 129732229
Galactosyl-glucosyl-galactose
CID 129732230

Frequently Asked Questions

What is the IUPAC name of (2R,4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one?
The IUPAC name of (2R,4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one (CID 53361572) is (2R,4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one.
What is the SMILES notation for (2R,4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one?
The canonical SMILES for (2R,4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one is CC(C)(O)[C@H]1CC[C@](C)([C@@H](O)CC[C@@](O)(CO)C(=O)[C@H](O)C[C@H]2O[C@@H]([C@]3(C)CC[C@@H](Br)C(C)(C)O3)CC[C@]2(C)O)O1.
What is the InChIKey of (2R,4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one?
The InChIKey is GBLZVGGKEKPKSR-LXYKAEGHSA-N. The full InChI is InChI=1S/C30H53BrO10/c1-25(2,36)21-11-14-28(6,40-21)20(34)9-15-30(38,17-32)24(35)18(33)16-23-27(5,37)12-10-22(39-23)29(7)13-8-19(31)26(3,4)41-29/h18-23,32-34,36-38H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,23-,27+,28-,29+,30-/m1/s1.
What are the key properties of (2R,4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one?
(2R,4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one has a molecular weight of 653.65 g/mol, XLogP of 2.29, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-2,4,7-trihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one is sourced from PubChem (CID 53361572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).