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

C30H53BrO9 — CID 53377320

IUPAC(4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-4,7-dihydroxy-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)CC[C@H]2O[C@@H]([C@]3(C)CC[C@@H](Br)C(C)(C)O3)CC[C@]2(C)O)O1
InChIInChI=1S/C30H53BrO9/c1-25(2,35)22-13-16-28(6,39-22)20(33)11-17-30(37,18-32)21(34)8-9-23-27(5,36)14-12-24(38-23)29(7)15-10-19(31)26(3,4)40-29/h19-20,22-24,32-33,35-37H,8-18H2,1-7H3/t19-,20+,22-,23-,24-,27+,28-,29+,30-/m1/s1
InChIKeyXJSFNGPNIJKOBD-ROPSBFFGSA-N
MW637.65 g/mol
LogP3.32
Rot. Bonds11

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

(4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-4,7-dihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one (PubChem CID 53377320) has the molecular formula C30H53BrO9 and a molecular weight of 637.65 g/mol. Its IUPAC name is (4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-4,7-dihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one.

Molecular Properties

Compound Name(4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-4,7-dihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one
PubChem CID53377320
Molecular FormulaC30H53BrO9
Molecular Weight637.65 g/mol
Exact Mass636.29
IUPAC Name(4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-4,7-dihydroxy-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)CC[C@H]2O[C@@H]([C@]3(C)CC[C@@H](Br)C(C)(C)O3)CC[C@]2(C)O)O1
InChIInChI=1S/C30H53BrO9/c1-25(2,35)22-13-16-28(6,39-22)20(33)11-17-30(37,18-32)21(34)8-9-23-27(5,36)14-12-24(38-23)29(7)15-10-19(31)26(3,4)40-29/h19-20,22-24,32-33,35-37H,8-18H2,1-7H3/t19-,20+,22-,23-,24-,27+,28-,29+,30-/m1/s1
InChIKeyXJSFNGPNIJKOBD-ROPSBFFGSA-N
XLogP3.32
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.65
LogP ≤ 53.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-4,7-dihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one?
The IUPAC name of (4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-4,7-dihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one (CID 53377320) is (4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-4,7-dihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one.
What is the SMILES notation for (4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-4,7-dihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one?
The canonical SMILES for (4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-4,7-dihydroxy-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)CC[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 (4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-4,7-dihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one?
The InChIKey is XJSFNGPNIJKOBD-ROPSBFFGSA-N. The full InChI is InChI=1S/C30H53BrO9/c1-25(2,35)22-13-16-28(6,39-22)20(33)11-17-30(37,18-32)21(34)8-9-23-27(5,36)14-12-24(38-23)29(7)15-10-19(31)26(3,4)40-29/h19-20,22-24,32-33,35-37H,8-18H2,1-7H3/t19-,20+,22-,23-,24-,27+,28-,29+,30-/m1/s1.
What are the key properties of (4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-4,7-dihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one?
(4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-4,7-dihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one has a molecular weight of 637.65 g/mol, XLogP of 3.32, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-1-[(2R,3S,6R)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-hydroxy-3-methyloxan-2-yl]-4,7-dihydroxy-4-(hydroxymethyl)-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]heptan-3-one is sourced from PubChem (CID 53377320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).