(4S)-4-[(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]-4-methyl-1,3-dioxolan-2-one

C21H33BrO6 — CID 101489558

IUPAC(4S)-4-[(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]-4-methyl-1,3-dioxolan-2-one
SMILESCC1(C)O[C@@H]2CC[C@@]3(C)O[C@H]([C@]4(C)COC(=O)O4)CC[C@@H]3O[C@@]2(C)CC[C@@H]1Br
InChIInChI=1S/C21H33BrO6/c1-18(2)13(22)8-10-19(3)16(25-18)9-11-20(4)14(26-19)6-7-15(27-20)21(5)12-24-17(23)28-21/h13-16H,6-12H2,1-5H3/t13-,14-,15-,16+,19-,20+,21-/m0/s1
InChIKeyOFUVFJPFNLILPZ-HMOFNGKSSA-N
MW461.39 g/mol
LogP4.51
Rot. Bonds1

About (4S)-4-[(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]-4-methyl-1,3-dioxolan-2-one

(4S)-4-[(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]-4-methyl-1,3-dioxolan-2-one (PubChem CID 101489558) has the molecular formula C21H33BrO6 and a molecular weight of 461.39 g/mol. Its IUPAC name is (4S)-4-[(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]-4-methyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(4S)-4-[(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]-4-methyl-1,3-dioxolan-2-one
PubChem CID101489558
Molecular FormulaC21H33BrO6
Molecular Weight461.39 g/mol
Exact Mass460.15
IUPAC Name(4S)-4-[(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]-4-methyl-1,3-dioxolan-2-one
SMILESCC1(C)O[C@@H]2CC[C@@]3(C)O[C@H]([C@]4(C)COC(=O)O4)CC[C@@H]3O[C@@]2(C)CC[C@@H]1Br
InChIInChI=1S/C21H33BrO6/c1-18(2)13(22)8-10-19(3)16(25-18)9-11-20(4)14(26-19)6-7-15(27-20)21(5)12-24-17(23)28-21/h13-16H,6-12H2,1-5H3/t13-,14-,15-,16+,19-,20+,21-/m0/s1
InChIKeyOFUVFJPFNLILPZ-HMOFNGKSSA-N
XLogP4.51
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-4-[(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]-4-methyl-1,3-dioxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(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]-4-methyl-1,3-dioxolan-2-one?
The IUPAC name of (4S)-4-[(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]-4-methyl-1,3-dioxolan-2-one (CID 101489558) is (4S)-4-[(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]-4-methyl-1,3-dioxolan-2-one.
What is the SMILES notation for (4S)-4-[(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]-4-methyl-1,3-dioxolan-2-one?
The canonical SMILES for (4S)-4-[(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]-4-methyl-1,3-dioxolan-2-one is CC1(C)O[C@@H]2CC[C@@]3(C)O[C@H]([C@]4(C)COC(=O)O4)CC[C@@H]3O[C@@]2(C)CC[C@@H]1Br.
What is the InChIKey of (4S)-4-[(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]-4-methyl-1,3-dioxolan-2-one?
The InChIKey is OFUVFJPFNLILPZ-HMOFNGKSSA-N. The full InChI is InChI=1S/C21H33BrO6/c1-18(2)13(22)8-10-19(3)16(25-18)9-11-20(4)14(26-19)6-7-15(27-20)21(5)12-24-17(23)28-21/h13-16H,6-12H2,1-5H3/t13-,14-,15-,16+,19-,20+,21-/m0/s1.
What are the key properties of (4S)-4-[(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]-4-methyl-1,3-dioxolan-2-one?
(4S)-4-[(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]-4-methyl-1,3-dioxolan-2-one has a molecular weight of 461.39 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(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]-4-methyl-1,3-dioxolan-2-one is sourced from PubChem (CID 101489558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).