(3S,4S,6S,9R)-4-bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,10-diene-3,9-diol

C15H23BrO2 — CID 132525080

IUPAC(3S,4S,6S,9R)-4-bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,10-diene-3,9-diol
SMILESCC1=C[C@H](O)[C@@H](Br)C(C)(C)[C@@]12C=C[C@](C)(O)CC2
InChIInChI=1S/C15H23BrO2/c1-10-9-11(17)12(16)13(2,3)15(10)7-5-14(4,18)6-8-15/h5,7,9,11-12,17-18H,6,8H2,1-4H3/t11-,12+,14-,15+/m0/s1
InChIKeyHFOHBOJAMAWSIQ-MYZSUADSSA-N
MW315.25 g/mol
LogP3.18
Rot. Bonds

About (3S,4S,6S,9R)-4-bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,10-diene-3,9-diol

(3S,4S,6S,9R)-4-bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,10-diene-3,9-diol (PubChem CID 132525080) has the molecular formula C15H23BrO2 and a molecular weight of 315.25 g/mol. Its IUPAC name is (3S,4S,6S,9R)-4-bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,10-diene-3,9-diol.

Molecular Properties

Compound Name(3S,4S,6S,9R)-4-bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,10-diene-3,9-diol
PubChem CID132525080
Molecular FormulaC15H23BrO2
Molecular Weight315.25 g/mol
Exact Mass314.09
IUPAC Name(3S,4S,6S,9R)-4-bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,10-diene-3,9-diol
SMILESCC1=C[C@H](O)[C@@H](Br)C(C)(C)[C@@]12C=C[C@](C)(O)CC2
InChIInChI=1S/C15H23BrO2/c1-10-9-11(17)12(16)13(2,3)15(10)7-5-14(4,18)6-8-15/h5,7,9,11-12,17-18H,6,8H2,1-4H3/t11-,12+,14-,15+/m0/s1
InChIKeyHFOHBOJAMAWSIQ-MYZSUADSSA-N
XLogP3.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S,9R)-4-bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,10-diene-3,9-diol?
The IUPAC name of (3S,4S,6S,9R)-4-bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,10-diene-3,9-diol (CID 132525080) is (3S,4S,6S,9R)-4-bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,10-diene-3,9-diol.
What is the SMILES notation for (3S,4S,6S,9R)-4-bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,10-diene-3,9-diol?
The canonical SMILES for (3S,4S,6S,9R)-4-bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,10-diene-3,9-diol is CC1=C[C@H](O)[C@@H](Br)C(C)(C)[C@@]12C=C[C@](C)(O)CC2.
What is the InChIKey of (3S,4S,6S,9R)-4-bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,10-diene-3,9-diol?
The InChIKey is HFOHBOJAMAWSIQ-MYZSUADSSA-N. The full InChI is InChI=1S/C15H23BrO2/c1-10-9-11(17)12(16)13(2,3)15(10)7-5-14(4,18)6-8-15/h5,7,9,11-12,17-18H,6,8H2,1-4H3/t11-,12+,14-,15+/m0/s1.
What are the key properties of (3S,4S,6S,9R)-4-bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,10-diene-3,9-diol?
(3S,4S,6S,9R)-4-bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,10-diene-3,9-diol has a molecular weight of 315.25 g/mol, XLogP of 3.18, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S,9R)-4-bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,10-diene-3,9-diol is sourced from PubChem (CID 132525080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).