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

C30H52Br2O6 — CID 10556374

IUPAC(2S,3S,6R)-6-bromo-2-[3-[(1R,3S,6R,8R,11S,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol
SMILESCC(O)(CC[C@@H]1OC(C)(C)[C@H](Br)CC[C@]1(C)O)[C@H]1CC[C@@H]2O[C@]3(C)CC[C@H](Br)C(C)(C)O[C@H]3CC[C@@]2(C)O1
InChIInChI=1S/C30H52Br2O6/c1-25(2)19(31)11-15-27(5,33)22(35-25)13-16-28(6,34)21-9-10-23-30(8,37-21)18-14-24-29(7,38-23)17-12-20(32)26(3,4)36-24/h19-24,33-34H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24+,27+,28?,29-,30-/m1/s1
InChIKeyHQWJZHVIHPJUEI-QAVKDKRGSA-N
MW668.55 g/mol
LogP6.59
Rot. Bonds4

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

(2S,3S,6R)-6-bromo-2-[3-[(1R,3S,6R,8R,11S,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol (PubChem CID 10556374) has the molecular formula C30H52Br2O6 and a molecular weight of 668.55 g/mol. Its IUPAC name is (2S,3S,6R)-6-bromo-2-[3-[(1R,3S,6R,8R,11S,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol.

Molecular Properties

Compound Name(2S,3S,6R)-6-bromo-2-[3-[(1R,3S,6R,8R,11S,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol
PubChem CID10556374
Molecular FormulaC30H52Br2O6
Molecular Weight668.55 g/mol
Exact Mass666.21
IUPAC Name(2S,3S,6R)-6-bromo-2-[3-[(1R,3S,6R,8R,11S,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol
SMILESCC(O)(CC[C@@H]1OC(C)(C)[C@H](Br)CC[C@]1(C)O)[C@H]1CC[C@@H]2O[C@]3(C)CC[C@H](Br)C(C)(C)O[C@H]3CC[C@@]2(C)O1
InChIInChI=1S/C30H52Br2O6/c1-25(2)19(31)11-15-27(5,33)22(35-25)13-16-28(6,34)21-9-10-23-30(8,37-21)18-14-24-29(7,38-23)17-12-20(32)26(3,4)36-24/h19-24,33-34H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24+,27+,28?,29-,30-/m1/s1
InChIKeyHQWJZHVIHPJUEI-QAVKDKRGSA-N
XLogP6.59
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.55
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S,6R)-6-bromo-2-[3-[(1R,3S,6R,8R,11S,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-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-[3-[(1R,3S,6R,8R,11S,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol?
The IUPAC name of (2S,3S,6R)-6-bromo-2-[3-[(1R,3S,6R,8R,11S,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol (CID 10556374) is (2S,3S,6R)-6-bromo-2-[3-[(1R,3S,6R,8R,11S,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol.
What is the SMILES notation for (2S,3S,6R)-6-bromo-2-[3-[(1R,3S,6R,8R,11S,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol?
The canonical SMILES for (2S,3S,6R)-6-bromo-2-[3-[(1R,3S,6R,8R,11S,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol is CC(O)(CC[C@@H]1OC(C)(C)[C@H](Br)CC[C@]1(C)O)[C@H]1CC[C@@H]2O[C@]3(C)CC[C@H](Br)C(C)(C)O[C@H]3CC[C@@]2(C)O1.
What is the InChIKey of (2S,3S,6R)-6-bromo-2-[3-[(1R,3S,6R,8R,11S,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol?
The InChIKey is HQWJZHVIHPJUEI-QAVKDKRGSA-N. The full InChI is InChI=1S/C30H52Br2O6/c1-25(2)19(31)11-15-27(5,33)22(35-25)13-16-28(6,34)21-9-10-23-30(8,37-21)18-14-24-29(7,38-23)17-12-20(32)26(3,4)36-24/h19-24,33-34H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24+,27+,28?,29-,30-/m1/s1.
What are the key properties of (2S,3S,6R)-6-bromo-2-[3-[(1R,3S,6R,8R,11S,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol?
(2S,3S,6R)-6-bromo-2-[3-[(1R,3S,6R,8R,11S,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol has a molecular weight of 668.55 g/mol, XLogP of 6.59, 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-[3-[(1R,3S,6R,8R,11S,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol is sourced from PubChem (CID 10556374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).