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

C20H35BrO5 — CID 134841033

IUPAC(2R)-2-[(1S,3S,6S,8R,11R,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]propane-1,2-diol
SMILESCC1(C)O[C@@H]2CC[C@@]3(C)O[C@H]([C@](C)(O)CO)CC[C@@H]3O[C@@]2(C)CC[C@@H]1Br
InChIInChI=1S/C20H35BrO5/c1-17(2)13(21)8-10-19(4)16(24-17)9-11-20(5)15(26-19)7-6-14(25-20)18(3,23)12-22/h13-16,22-23H,6-12H2,1-5H3/t13-,14-,15-,16+,18+,19-,20+/m0/s1
InChIKeyGBDIXEPRNZLZOK-PWSXLVATSA-N
MW435.40 g/mol
LogP3.33
Rot. Bonds2

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

(2R)-2-[(1S,3S,6S,8R,11R,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]propane-1,2-diol (PubChem CID 134841033) has the molecular formula C20H35BrO5 and a molecular weight of 435.40 g/mol. Its IUPAC name is (2R)-2-[(1S,3S,6S,8R,11R,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-2-[(1S,3S,6S,8R,11R,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]propane-1,2-diol
PubChem CID134841033
Molecular FormulaC20H35BrO5
Molecular Weight435.40 g/mol
Exact Mass434.17
IUPAC Name(2R)-2-[(1S,3S,6S,8R,11R,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]propane-1,2-diol
SMILESCC1(C)O[C@@H]2CC[C@@]3(C)O[C@H]([C@](C)(O)CO)CC[C@@H]3O[C@@]2(C)CC[C@@H]1Br
InChIInChI=1S/C20H35BrO5/c1-17(2)13(21)8-10-19(4)16(24-17)9-11-20(5)15(26-19)7-6-14(25-20)18(3,23)12-22/h13-16,22-23H,6-12H2,1-5H3/t13-,14-,15-,16+,18+,19-,20+/m0/s1
InChIKeyGBDIXEPRNZLZOK-PWSXLVATSA-N
XLogP3.33
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[(1S,3S,6S,8R,11R,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,3S,6S,8R,11R,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]propane-1,2-diol?
The IUPAC name of (2R)-2-[(1S,3S,6S,8R,11R,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]propane-1,2-diol (CID 134841033) is (2R)-2-[(1S,3S,6S,8R,11R,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]propane-1,2-diol.
What is the SMILES notation for (2R)-2-[(1S,3S,6S,8R,11R,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]propane-1,2-diol?
The canonical SMILES for (2R)-2-[(1S,3S,6S,8R,11R,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]propane-1,2-diol is CC1(C)O[C@@H]2CC[C@@]3(C)O[C@H]([C@](C)(O)CO)CC[C@@H]3O[C@@]2(C)CC[C@@H]1Br.
What is the InChIKey of (2R)-2-[(1S,3S,6S,8R,11R,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]propane-1,2-diol?
The InChIKey is GBDIXEPRNZLZOK-PWSXLVATSA-N. The full InChI is InChI=1S/C20H35BrO5/c1-17(2)13(21)8-10-19(4)16(24-17)9-11-20(5)15(26-19)7-6-14(25-20)18(3,23)12-22/h13-16,22-23H,6-12H2,1-5H3/t13-,14-,15-,16+,18+,19-,20+/m0/s1.
What are the key properties of (2R)-2-[(1S,3S,6S,8R,11R,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]propane-1,2-diol?
(2R)-2-[(1S,3S,6S,8R,11R,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]propane-1,2-diol has a molecular weight of 435.40 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,3S,6S,8R,11R,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]propane-1,2-diol is sourced from PubChem (CID 134841033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).