(5S,7S,15S)-15-bromo-3,3-dimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-ene

C14H21BrO3 — CID 14832133

IUPAC(5S,7S,15S)-15-bromo-3,3-dimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-ene
SMILESCC1(C)CC[C@]2(O1)O[C@]1(C=C[C@@H]2Br)CCCCO1
InChIInChI=1S/C14H21BrO3/c1-12(2)8-9-14(17-12)11(15)5-7-13(18-14)6-3-4-10-16-13/h5,7,11H,3-4,6,8-10H2,1-2H3/t11-,13-,14-/m0/s1
InChIKeyIOSDKNVJQHLGAV-UBHSHLNASA-N
MW317.22 g/mol
LogP3.52
Rot. Bonds

About (5S,7S,15S)-15-bromo-3,3-dimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-ene

(5S,7S,15S)-15-bromo-3,3-dimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-ene (PubChem CID 14832133) has the molecular formula C14H21BrO3 and a molecular weight of 317.22 g/mol. Its IUPAC name is (5S,7S,15S)-15-bromo-3,3-dimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-ene.

Molecular Properties

Compound Name(5S,7S,15S)-15-bromo-3,3-dimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-ene
PubChem CID14832133
Molecular FormulaC14H21BrO3
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name(5S,7S,15S)-15-bromo-3,3-dimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-ene
SMILESCC1(C)CC[C@]2(O1)O[C@]1(C=C[C@@H]2Br)CCCCO1
InChIInChI=1S/C14H21BrO3/c1-12(2)8-9-14(17-12)11(15)5-7-13(18-14)6-3-4-10-16-13/h5,7,11H,3-4,6,8-10H2,1-2H3/t11-,13-,14-/m0/s1
InChIKeyIOSDKNVJQHLGAV-UBHSHLNASA-N
XLogP3.52
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,6S)-3-bromo-2,2-dimethyl-1,7-dioxaspiro[5.5]undec-4-ene
CID 14832124
(5S,6S)-5-bromo-2,2-dimethyl-1,7-dioxaspiro[5.5]undec-3-ene
CID 14832126
(5R,7S,13S)-13-bromo-3,3-dimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-14-ene
CID 21762555
(5R,7S,15R)-15-bromo-3,3-dimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-ene
CID 21762556

Frequently Asked Questions

What is the IUPAC name of (5S,7S,15S)-15-bromo-3,3-dimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-ene?
The IUPAC name of (5S,7S,15S)-15-bromo-3,3-dimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-ene (CID 14832133) is (5S,7S,15S)-15-bromo-3,3-dimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-ene.
What is the SMILES notation for (5S,7S,15S)-15-bromo-3,3-dimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-ene?
The canonical SMILES for (5S,7S,15S)-15-bromo-3,3-dimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-ene is CC1(C)CC[C@]2(O1)O[C@]1(C=C[C@@H]2Br)CCCCO1.
What is the InChIKey of (5S,7S,15S)-15-bromo-3,3-dimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-ene?
The InChIKey is IOSDKNVJQHLGAV-UBHSHLNASA-N. The full InChI is InChI=1S/C14H21BrO3/c1-12(2)8-9-14(17-12)11(15)5-7-13(18-14)6-3-4-10-16-13/h5,7,11H,3-4,6,8-10H2,1-2H3/t11-,13-,14-/m0/s1.
What are the key properties of (5S,7S,15S)-15-bromo-3,3-dimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-ene?
(5S,7S,15S)-15-bromo-3,3-dimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-ene has a molecular weight of 317.22 g/mol, XLogP of 3.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S,15S)-15-bromo-3,3-dimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-ene is sourced from PubChem (CID 14832133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).