[(3S)-2,2-dimethyl-3-phenylmethoxypent-4-enyl] 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonate

C25H29NO6S — CID 86628879

IUPAC[(3S)-2,2-dimethyl-3-phenylmethoxypent-4-enyl] 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonate
SMILESC=C[C@H](OCc1ccccc1)C(C)(C)COS(=O)(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H29NO6S/c1-4-22(31-17-19-11-6-5-7-12-19)25(2,3)18-32-33(29,30)16-10-15-26-23(27)20-13-8-9-14-21(20)24(26)28/h4-9,11-14,22H,1,10,15-18H2,2-3H3/t22-/m0/s1
InChIKeyLWIGRRHBAOQNSS-QFIPXVFZSA-N
MW471.58 g/mol
LogP3.82
Rot. Bonds12

About [(3S)-2,2-dimethyl-3-phenylmethoxypent-4-enyl] 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonate

[(3S)-2,2-dimethyl-3-phenylmethoxypent-4-enyl] 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonate (PubChem CID 86628879) has the molecular formula C25H29NO6S and a molecular weight of 471.58 g/mol. Its IUPAC name is [(3S)-2,2-dimethyl-3-phenylmethoxypent-4-enyl] 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonate.

Molecular Properties

Compound Name[(3S)-2,2-dimethyl-3-phenylmethoxypent-4-enyl] 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonate
PubChem CID86628879
Molecular FormulaC25H29NO6S
Molecular Weight471.58 g/mol
Exact Mass471.17
IUPAC Name[(3S)-2,2-dimethyl-3-phenylmethoxypent-4-enyl] 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonate
SMILESC=C[C@H](OCc1ccccc1)C(C)(C)COS(=O)(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H29NO6S/c1-4-22(31-17-19-11-6-5-7-12-19)25(2,3)18-32-33(29,30)16-10-15-26-23(27)20-13-8-9-14-21(20)24(26)28/h4-9,11-14,22H,1,10,15-18H2,2-3H3/t22-/m0/s1
InChIKeyLWIGRRHBAOQNSS-QFIPXVFZSA-N
XLogP3.82
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2,2-dimethyl-3-phenylmethoxypent-4-enyl] 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonate?
The IUPAC name of [(3S)-2,2-dimethyl-3-phenylmethoxypent-4-enyl] 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonate (CID 86628879) is [(3S)-2,2-dimethyl-3-phenylmethoxypent-4-enyl] 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonate.
What is the SMILES notation for [(3S)-2,2-dimethyl-3-phenylmethoxypent-4-enyl] 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonate?
The canonical SMILES for [(3S)-2,2-dimethyl-3-phenylmethoxypent-4-enyl] 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonate is C=C[C@H](OCc1ccccc1)C(C)(C)COS(=O)(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(3S)-2,2-dimethyl-3-phenylmethoxypent-4-enyl] 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonate?
The InChIKey is LWIGRRHBAOQNSS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29NO6S/c1-4-22(31-17-19-11-6-5-7-12-19)25(2,3)18-32-33(29,30)16-10-15-26-23(27)20-13-8-9-14-21(20)24(26)28/h4-9,11-14,22H,1,10,15-18H2,2-3H3/t22-/m0/s1.
What are the key properties of [(3S)-2,2-dimethyl-3-phenylmethoxypent-4-enyl] 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonate?
[(3S)-2,2-dimethyl-3-phenylmethoxypent-4-enyl] 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonate has a molecular weight of 471.58 g/mol, XLogP of 3.82, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,2-dimethyl-3-phenylmethoxypent-4-enyl] 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonate is sourced from PubChem (CID 86628879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).