(4S,5S)-7-(benzenesulfonylmethyl)-4-[(Z)-3-bromo-2-methylprop-1-enyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene

C24H33BrO4S — CID 11733766

IUPAC(4S,5S)-7-(benzenesulfonylmethyl)-4-[(Z)-3-bromo-2-methylprop-1-enyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene
SMILESCC1=C(CS(=O)(=O)c2ccccc2)C(C)(C)[C@]2(CC1)OC(C)(C)O[C@H]2/C=C(/C)CBr
InChIInChI=1S/C24H33BrO4S/c1-17(15-25)14-21-24(29-23(5,6)28-21)13-12-18(2)20(22(24,3)4)16-30(26,27)19-10-8-7-9-11-19/h7-11,14,21H,12-13,15-16H2,1-6H3/b17-14-/t21-,24+/m0/s1
InChIKeyZZIFDFYFZNXABM-DLDUXKIOSA-N
MW497.50 g/mol
LogP5.83
Rot. Bonds5

About (4S,5S)-7-(benzenesulfonylmethyl)-4-[(Z)-3-bromo-2-methylprop-1-enyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene

(4S,5S)-7-(benzenesulfonylmethyl)-4-[(Z)-3-bromo-2-methylprop-1-enyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene (PubChem CID 11733766) has the molecular formula C24H33BrO4S and a molecular weight of 497.50 g/mol. Its IUPAC name is (4S,5S)-7-(benzenesulfonylmethyl)-4-[(Z)-3-bromo-2-methylprop-1-enyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene.

Molecular Properties

Compound Name(4S,5S)-7-(benzenesulfonylmethyl)-4-[(Z)-3-bromo-2-methylprop-1-enyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene
PubChem CID11733766
Molecular FormulaC24H33BrO4S
Molecular Weight497.50 g/mol
Exact Mass496.13
IUPAC Name(4S,5S)-7-(benzenesulfonylmethyl)-4-[(Z)-3-bromo-2-methylprop-1-enyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene
SMILESCC1=C(CS(=O)(=O)c2ccccc2)C(C)(C)[C@]2(CC1)OC(C)(C)O[C@H]2/C=C(/C)CBr
InChIInChI=1S/C24H33BrO4S/c1-17(15-25)14-21-24(29-23(5,6)28-21)13-12-18(2)20(22(24,3)4)16-30(26,27)19-10-8-7-9-11-19/h7-11,14,21H,12-13,15-16H2,1-6H3/b17-14-/t21-,24+/m0/s1
InChIKeyZZIFDFYFZNXABM-DLDUXKIOSA-N
XLogP5.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4S,5S)-7-(benzenesulfonylmethyl)-4-[(Z)-3-bromo-2-methylprop-1-enyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene?
The IUPAC name of (4S,5S)-7-(benzenesulfonylmethyl)-4-[(Z)-3-bromo-2-methylprop-1-enyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene (CID 11733766) is (4S,5S)-7-(benzenesulfonylmethyl)-4-[(Z)-3-bromo-2-methylprop-1-enyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene.
What is the SMILES notation for (4S,5S)-7-(benzenesulfonylmethyl)-4-[(Z)-3-bromo-2-methylprop-1-enyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene?
The canonical SMILES for (4S,5S)-7-(benzenesulfonylmethyl)-4-[(Z)-3-bromo-2-methylprop-1-enyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene is CC1=C(CS(=O)(=O)c2ccccc2)C(C)(C)[C@]2(CC1)OC(C)(C)O[C@H]2/C=C(/C)CBr.
What is the InChIKey of (4S,5S)-7-(benzenesulfonylmethyl)-4-[(Z)-3-bromo-2-methylprop-1-enyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene?
The InChIKey is ZZIFDFYFZNXABM-DLDUXKIOSA-N. The full InChI is InChI=1S/C24H33BrO4S/c1-17(15-25)14-21-24(29-23(5,6)28-21)13-12-18(2)20(22(24,3)4)16-30(26,27)19-10-8-7-9-11-19/h7-11,14,21H,12-13,15-16H2,1-6H3/b17-14-/t21-,24+/m0/s1.
What are the key properties of (4S,5S)-7-(benzenesulfonylmethyl)-4-[(Z)-3-bromo-2-methylprop-1-enyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene?
(4S,5S)-7-(benzenesulfonylmethyl)-4-[(Z)-3-bromo-2-methylprop-1-enyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene has a molecular weight of 497.50 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-7-(benzenesulfonylmethyl)-4-[(Z)-3-bromo-2-methylprop-1-enyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene is sourced from PubChem (CID 11733766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).