(2R,5R,9S,10S)-5-bromo-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-10-ol

C15H25BrO3 — CID 162977842

IUPAC(2R,5R,9S,10S)-5-bromo-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-10-ol
SMILESCC1(C)O[C@]2(C)C3CC[C@](C)(OC2C[C@H]1Br)[C@@H](O)C3
InChIInChI=1S/C15H25BrO3/c1-13(2)10(16)8-12-15(4,19-13)9-5-6-14(3,18-12)11(17)7-9/h9-12,17H,5-8H2,1-4H3/t9?,10-,11+,12?,14+,15-/m1/s1
InChIKeyIFRYZAZPOYZDBK-NWOHRIMVSA-N
MW333.27 g/mol
LogP3.03
Rot. Bonds

About (2R,5R,9S,10S)-5-bromo-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-10-ol

(2R,5R,9S,10S)-5-bromo-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-10-ol (PubChem CID 162977842) has the molecular formula C15H25BrO3 and a molecular weight of 333.27 g/mol. Its IUPAC name is (2R,5R,9S,10S)-5-bromo-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-10-ol.

Molecular Properties

Compound Name(2R,5R,9S,10S)-5-bromo-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-10-ol
PubChem CID162977842
Molecular FormulaC15H25BrO3
Molecular Weight333.27 g/mol
Exact Mass332.10
IUPAC Name(2R,5R,9S,10S)-5-bromo-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-10-ol
SMILESCC1(C)O[C@]2(C)C3CC[C@](C)(OC2C[C@H]1Br)[C@@H](O)C3
InChIInChI=1S/C15H25BrO3/c1-13(2)10(16)8-12-15(4,19-13)9-5-6-14(3,18-12)11(17)7-9/h9-12,17H,5-8H2,1-4H3/t9?,10-,11+,12?,14+,15-/m1/s1
InChIKeyIFRYZAZPOYZDBK-NWOHRIMVSA-N
XLogP3.03
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,5R,9S,10S)-5-bromo-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-10-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol
CID 101389805
(2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[(2S,5S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol
CID 162955825
5,7,7-trimethyl-6-oxabicyclo[3.2.2]nonan-4-ol
CID 13423312
(3R,6R)-3-bromo-6-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane
CID 44626954
(1R,5S)-1,4,4-trimethyl-3,8-dioxabicyclo[3.2.1]octan-2-ol
CID 130809034
7-hydroxy-1,4,4-trimethyl-3-oxabicyclo[3.2.2]nonan-2-one
CID 130123713
5,10,14,17,17-pentamethyl-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-14-ol
CID 45028614
[(1R,3R,4S,6S,7R,11R)-3-hydroxy-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-yl] acetate
CID 177398832
formaldehyde;bis((1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol)
CID 174915941
(1S,4R,5S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,6-diol
CID 124674049
(1R,3S,4R,7R,8R,11R,12R)-3,8,11-trihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecan-14-one
CID 162942692
[2,2-dimethyl-3-[(1S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89333800

Frequently Asked Questions

What is the IUPAC name of (2R,5R,9S,10S)-5-bromo-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-10-ol?
The IUPAC name of (2R,5R,9S,10S)-5-bromo-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-10-ol (CID 162977842) is (2R,5R,9S,10S)-5-bromo-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-10-ol.
What is the SMILES notation for (2R,5R,9S,10S)-5-bromo-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-10-ol?
The canonical SMILES for (2R,5R,9S,10S)-5-bromo-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-10-ol is CC1(C)O[C@]2(C)C3CC[C@](C)(OC2C[C@H]1Br)[C@@H](O)C3.
What is the InChIKey of (2R,5R,9S,10S)-5-bromo-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-10-ol?
The InChIKey is IFRYZAZPOYZDBK-NWOHRIMVSA-N. The full InChI is InChI=1S/C15H25BrO3/c1-13(2)10(16)8-12-15(4,19-13)9-5-6-14(3,18-12)11(17)7-9/h9-12,17H,5-8H2,1-4H3/t9?,10-,11+,12?,14+,15-/m1/s1.
What are the key properties of (2R,5R,9S,10S)-5-bromo-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-10-ol?
(2R,5R,9S,10S)-5-bromo-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-10-ol has a molecular weight of 333.27 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,9S,10S)-5-bromo-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-10-ol is sourced from PubChem (CID 162977842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).