(1S,2S,5R,7S,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.17,10.02,7]tetradecan-12-ol

C15H23BrO4 — CID 154496188

IUPAC(1S,2S,5R,7S,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.17,10.02,7]tetradecan-12-ol
SMILESCC1(C)O[C@@]2(C)[C@H]3C[C@H]4O[C@@]2(C[C@H]1Br)O[C@@]4(C)C[C@@H]3O
InChIInChI=1S/C15H23BrO4/c1-12(2)10(16)7-15-14(4,19-12)8-5-11(18-15)13(3,20-15)6-9(8)17/h8-11,17H,5-7H2,1-4H3/t8-,9-,10+,11+,13-,14-,15-/m0/s1
InChIKeyJAWMXSKLDOVARM-XDGOOXBHSA-N
MW347.25 g/mol
LogP2.36
Rot. Bonds

About (1S,2S,5R,7S,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.17,10.02,7]tetradecan-12-ol

(1S,2S,5R,7S,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.17,10.02,7]tetradecan-12-ol (PubChem CID 154496188) has the molecular formula C15H23BrO4 and a molecular weight of 347.25 g/mol. Its IUPAC name is (1S,2S,5R,7S,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.17,10.02,7]tetradecan-12-ol.

Molecular Properties

Compound Name(1S,2S,5R,7S,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.17,10.02,7]tetradecan-12-ol
PubChem CID154496188
Molecular FormulaC15H23BrO4
Molecular Weight347.25 g/mol
Exact Mass346.08
IUPAC Name(1S,2S,5R,7S,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.17,10.02,7]tetradecan-12-ol
SMILESCC1(C)O[C@@]2(C)[C@H]3C[C@H]4O[C@@]2(C[C@H]1Br)O[C@@]4(C)C[C@@H]3O
InChIInChI=1S/C15H23BrO4/c1-12(2)10(16)7-15-14(4,19-12)8-5-11(18-15)13(3,20-15)6-9(8)17/h8-11,17H,5-7H2,1-4H3/t8-,9-,10+,11+,13-,14-,15-/m0/s1
InChIKeyJAWMXSKLDOVARM-XDGOOXBHSA-N
XLogP2.36
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,7S,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.17,10.02,7]tetradecan-12-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7S,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.17,10.02,7]tetradecan-12-ol?
The IUPAC name of (1S,2S,5R,7S,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.17,10.02,7]tetradecan-12-ol (CID 154496188) is (1S,2S,5R,7S,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.17,10.02,7]tetradecan-12-ol.
What is the SMILES notation for (1S,2S,5R,7S,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.17,10.02,7]tetradecan-12-ol?
The canonical SMILES for (1S,2S,5R,7S,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.17,10.02,7]tetradecan-12-ol is CC1(C)O[C@@]2(C)[C@H]3C[C@H]4O[C@@]2(C[C@H]1Br)O[C@@]4(C)C[C@@H]3O.
What is the InChIKey of (1S,2S,5R,7S,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.17,10.02,7]tetradecan-12-ol?
The InChIKey is JAWMXSKLDOVARM-XDGOOXBHSA-N. The full InChI is InChI=1S/C15H23BrO4/c1-12(2)10(16)7-15-14(4,19-12)8-5-11(18-15)13(3,20-15)6-9(8)17/h8-11,17H,5-7H2,1-4H3/t8-,9-,10+,11+,13-,14-,15-/m0/s1.
What are the key properties of (1S,2S,5R,7S,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.17,10.02,7]tetradecan-12-ol?
(1S,2S,5R,7S,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.17,10.02,7]tetradecan-12-ol has a molecular weight of 347.25 g/mol, XLogP of 2.36, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,7S,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.17,10.02,7]tetradecan-12-ol is sourced from PubChem (CID 154496188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).