(2S,3S,6R)-6-bromo-2-[(3S)-3-hydroxy-3-[(1R,3S,6R,8R,11S)-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadec-14-en-6-yl]butyl]-3,7,7-trimethyloxepan-3-ol

C30H51BrO6 — CID 102432674

IUPAC(2S,3S,6R)-6-bromo-2-[(3S)-3-hydroxy-3-[(1R,3S,6R,8R,11S)-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadec-14-en-6-yl]butyl]-3,7,7-trimethyloxepan-3-ol
SMILESCC1(C)C=CC[C@@]2(C)O[C@H]3CC[C@H]([C@@](C)(O)CC[C@@H]4OC(C)(C)[C@H](Br)CC[C@]4(C)O)O[C@]3(C)CC[C@@H]2O1
InChIInChI=1S/C30H51BrO6/c1-25(2)15-9-16-29(7)24(34-25)14-19-30(8)23(37-29)11-10-21(36-30)28(6,33)18-13-22-27(5,32)17-12-20(31)26(3,4)35-22/h9,15,20-24,32-33H,10-14,16-19H2,1-8H3/t20-,21-,22+,23+,24+,27+,28+,29-,30-/m1/s1
InChIKeyGOJQGQABYBPKGL-KJRAITSESA-N
MW587.64 g/mol
LogP5.99
Rot. Bonds4

About (2S,3S,6R)-6-bromo-2-[(3S)-3-hydroxy-3-[(1R,3S,6R,8R,11S)-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadec-14-en-6-yl]butyl]-3,7,7-trimethyloxepan-3-ol

(2S,3S,6R)-6-bromo-2-[(3S)-3-hydroxy-3-[(1R,3S,6R,8R,11S)-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadec-14-en-6-yl]butyl]-3,7,7-trimethyloxepan-3-ol (PubChem CID 102432674) has the molecular formula C30H51BrO6 and a molecular weight of 587.64 g/mol. Its IUPAC name is (2S,3S,6R)-6-bromo-2-[(3S)-3-hydroxy-3-[(1R,3S,6R,8R,11S)-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadec-14-en-6-yl]butyl]-3,7,7-trimethyloxepan-3-ol.

Molecular Properties

Compound Name(2S,3S,6R)-6-bromo-2-[(3S)-3-hydroxy-3-[(1R,3S,6R,8R,11S)-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadec-14-en-6-yl]butyl]-3,7,7-trimethyloxepan-3-ol
PubChem CID102432674
Molecular FormulaC30H51BrO6
Molecular Weight587.64 g/mol
Exact Mass586.29
IUPAC Name(2S,3S,6R)-6-bromo-2-[(3S)-3-hydroxy-3-[(1R,3S,6R,8R,11S)-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadec-14-en-6-yl]butyl]-3,7,7-trimethyloxepan-3-ol
SMILESCC1(C)C=CC[C@@]2(C)O[C@H]3CC[C@H]([C@@](C)(O)CC[C@@H]4OC(C)(C)[C@H](Br)CC[C@]4(C)O)O[C@]3(C)CC[C@@H]2O1
InChIInChI=1S/C30H51BrO6/c1-25(2)15-9-16-29(7)24(34-25)14-19-30(8)23(37-29)11-10-21(36-30)28(6,33)18-13-22-27(5,32)17-12-20(31)26(3,4)35-22/h9,15,20-24,32-33H,10-14,16-19H2,1-8H3/t20-,21-,22+,23+,24+,27+,28+,29-,30-/m1/s1
InChIKeyGOJQGQABYBPKGL-KJRAITSESA-N
XLogP5.99
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S,6R)-6-bromo-2-[(3S)-3-hydroxy-3-[(1R,3S,6R,8R,11S)-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadec-14-en-6-yl]butyl]-3,7,7-trimethyloxepan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R)-6-bromo-2-[(3S)-3-hydroxy-3-[(1R,3S,6R,8R,11S)-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadec-14-en-6-yl]butyl]-3,7,7-trimethyloxepan-3-ol?
The IUPAC name of (2S,3S,6R)-6-bromo-2-[(3S)-3-hydroxy-3-[(1R,3S,6R,8R,11S)-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadec-14-en-6-yl]butyl]-3,7,7-trimethyloxepan-3-ol (CID 102432674) is (2S,3S,6R)-6-bromo-2-[(3S)-3-hydroxy-3-[(1R,3S,6R,8R,11S)-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadec-14-en-6-yl]butyl]-3,7,7-trimethyloxepan-3-ol.
What is the SMILES notation for (2S,3S,6R)-6-bromo-2-[(3S)-3-hydroxy-3-[(1R,3S,6R,8R,11S)-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadec-14-en-6-yl]butyl]-3,7,7-trimethyloxepan-3-ol?
The canonical SMILES for (2S,3S,6R)-6-bromo-2-[(3S)-3-hydroxy-3-[(1R,3S,6R,8R,11S)-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadec-14-en-6-yl]butyl]-3,7,7-trimethyloxepan-3-ol is CC1(C)C=CC[C@@]2(C)O[C@H]3CC[C@H]([C@@](C)(O)CC[C@@H]4OC(C)(C)[C@H](Br)CC[C@]4(C)O)O[C@]3(C)CC[C@@H]2O1.
What is the InChIKey of (2S,3S,6R)-6-bromo-2-[(3S)-3-hydroxy-3-[(1R,3S,6R,8R,11S)-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadec-14-en-6-yl]butyl]-3,7,7-trimethyloxepan-3-ol?
The InChIKey is GOJQGQABYBPKGL-KJRAITSESA-N. The full InChI is InChI=1S/C30H51BrO6/c1-25(2)15-9-16-29(7)24(34-25)14-19-30(8)23(37-29)11-10-21(36-30)28(6,33)18-13-22-27(5,32)17-12-20(31)26(3,4)35-22/h9,15,20-24,32-33H,10-14,16-19H2,1-8H3/t20-,21-,22+,23+,24+,27+,28+,29-,30-/m1/s1.
What are the key properties of (2S,3S,6R)-6-bromo-2-[(3S)-3-hydroxy-3-[(1R,3S,6R,8R,11S)-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadec-14-en-6-yl]butyl]-3,7,7-trimethyloxepan-3-ol?
(2S,3S,6R)-6-bromo-2-[(3S)-3-hydroxy-3-[(1R,3S,6R,8R,11S)-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadec-14-en-6-yl]butyl]-3,7,7-trimethyloxepan-3-ol has a molecular weight of 587.64 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R)-6-bromo-2-[(3S)-3-hydroxy-3-[(1R,3S,6R,8R,11S)-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadec-14-en-6-yl]butyl]-3,7,7-trimethyloxepan-3-ol is sourced from PubChem (CID 102432674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).